Compound: Bisphenol A
SMILES: Oc1ccc(C(c2ccc(O)cc2)(C)C)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Synonyms: Bisphenol A, 80-05-7, 2,2-Bis(4-hydroxyphenyl)propane, Bisphenol, Diano, 4,4'-Isopropylidenediphenol, 4,4'-(propane-2,2-diyl)diphenol, Diphenylolpropane, 4,4'-Bisphenol A, 2,2-Bis(p-hydroxyphenyl)propane, Parabis A, DIAN, Rikabanol, Bisphenol-A, Biphenol A, Ipognox 88, p,p'-Bisphenol A, Pluracol 245, Bisferol A, p,p'-Isopropylidenebisphenol, 2,2-Di(4-phenylol)propane, 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol, p,p'-Dihydroxydiphenylpropane, 4,4'-(1-Methylethylidene)bisphenol, 4,4'-Dihydroxydiphenylpropane, Ucar bisphenol A, Dimethylmethylene-p,p'-diphenol, p,p'-Isopropylidenediphenol, Bis(4-hydroxyphenyl)propane, Ucar bisphenol HP, Phenol, 4,4'-(1-methylethylidene)bis-, 2,2-Di(4-hydroxyphenyl)propane, 4,4'-Isopropylidene diphenol, 2,2-Bis(hydroxyphenyl)propane, p,p'-Dihydroxydiphenyldimethylmethane, 4,4'-Isopropylidenebisphenol, Bis(4-hydroxyphenyl)dimethylmethane, Isopropylidenebis(4-hydroxybenzene), Bis(4-hydroxyphenyl) dimethylmethane, 4,4'-Dihydroxydiphenyldimethylmethane, 2,2-Bis-4'-hydroxyfenylpropan, Phenol, 4,4'-isopropylidenedi-, 2,2-(4,4'-Dihydroxydiphenyl)propane, NCI-C50635, Dimethylbis(p-hydroxyphenyl)methane, 2,2-Bis(4'-hydroxyphenyl)propane, beta-di-p-hydroxyphenylpropane, Dimethyl bis(p-hydroxyphenyl)methane, 4,4'-Dihydroxy-2,2-diphenylpropane, 4,4'-Dihydroxydiphenyl-2,2-propane, Bis(p-hydroxyphenyl)propane, 4,4' Isopropylidinediphenol, Phenol, 4,4'-dimethylmethylenedi-, Propane, 2,2-bis(p-hydroxyphenyl)-, 4,4'-Dimethylmethylenediphenol, beta,beta'-Bis(p-hydroxyphenyl)propane, DTXSID7020182, 4,4'-Dihydroxdiphenylpropane, 4,4'-Isopropylidenebis[phenol], CHEBI:33216, 4,4'-(1-Methylethane-1,1-diyl)diphenol, 2,2-bis[4-Hydroxyphenyl]propane, MLT3645I99, 2, 2-Bis(4-hydroxyphenyl)propane, NSC-1767, 2,2-(4,4-Dihydroxydiphenyl)propane, DTXCID30182, 2,2'-Bis(4-hydroxyphenyl)propane, 4,4'-ISOPROPYLIDENEBIS(PHENOL), 4-(2-(4-hydroxyphenyl)propan-2-yl)phenol, RefChem:5609, 4,4'isopropylidenediphenol, CHEBI:22901, 201-245-8, BPA, 4,4'-propane-2,2-diyldiphenol, Phenol, (1-methylethylidene)bis-, 2,2-Bis (4-hydroxyphenol) propane, 4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol, 4,4-ISOPROPYLIDENEDIPHENOL, 4,4[-Isopropylidenediphenol, MFCD00002366, Bisphenol A (BPA), beta,beta-di-(p-hydroxyphenyl)propane, di-2,2-(4-Hydroxyphenyl)propane, 4,4'-ISOPROPYLIDENEDIPHENOL (BISPHENOL A), 4,2-propane, 2,2-di-(4'-Hydroxyphenyl)-propane, 4,2-diphenylpropane, 2,2-Bis(4,4'-hydroxyphenyl)propane, 4,4'-(1-methylethylidene)bis-phenol, NCGC00090952-07, .beta.,.beta.'-Bis(p-hydroxyphenyl)propane, Phenol,4'-isopropylidenedi-, Phenol,4'-dimethylmethylenedi-, F1284-0895, 2,4'-Dihydroxydiphenyl)propane, Bisferol A [Czech], WLN: QR DX1&1&R DQ, Propane,2-bis(p-hydroxyphenyl)-, .beta.-Di-(p-hydroxyphenyl)propane, Phenol,4'-(1-methylethylidene)bis-, Bisphenol A., CAS-80-05-7, CCRIS 95, 4-[1-(4-hydroxyphenyl)-isopropyl]phenol, HSDB 513, NSC 1767, EINECS 201-245-8, BRN 1107700, 2,2-Bis-4'-hydroxyfenylpropan [Czech], UNII-MLT3645I99, AI3-04009, bis-phenol-a, bis-phenol A, Bis Phenol A, Millad HBPA, 2,2-bis(4-hydroxyphenyl) propane, 2OH, 4,4'-ISOPROPYLIDENE-DIPHENOL, bis(4-hyd roxyphenyl) dimethylmethane, 4,4'-bisphenol-A, Bisphenol A, 97%, 2e2r, 2p7g, Bisphenol A (Standard), 4, 4'-Bisphenol A, Bisphenol A (4,4), bisphenol A, sodium salt, BISPHENOL A [MI], Bisphenol A, >=99%, bisphenol A, disodium salt, Epitope ID:418922, EC 201-245-8, BISPHENOL A [HSDB], Bisphenol a(ring 13c12), BIDD:PXR0120, Oprea1_215541, p, p'-Isopropylidenediphenol, SCHEMBL15062, bis(4-hydroxyphenyl)-propane, 4-06-00-06717 (Beilstein Handbook Reference), MLS001055461, BIDD:ER0208, BISPHENOL A [USP-RS], SCHEMBL309620, 4,4'-Isopropylidenedi-Phenol, p, p'-Dihydroxydiphenylpropane, (1-methylethylidene)bis-Phenol, 2, 2-Di(4-phenylol)propane, 4,4'-Isopropylidenediphenol B, CHEMBL418971, GTPL7865, orb1301644, SCHEMBL2161273, SCHEMBL3170263, SCHEMBL7786692, SCHEMBL8749492, SCHEMBL9843588, 4, 4'-Dihydroxydiphenylpropane, 2, 2-Bis(hydroxyphenyl)propane, .beta.-di-p-hydroxyphenylpropane, 4,4'-Dimethylmethylenedi-Phenol, BDBM29608, beta-Di-(p-hydroxyphenyl)propane, BP_01 (BPA), BPA 157, MSK8701, NSC1767, 2,2-bis(p-hydroxyphenyl)-propane, HMS2866B07, HMS3749E11, HMS5085L21, KUC105370N, 2,2-di(p-hydroxy-phenyl-)propane, 4,4'-Isopropylidenediphenol, 8CI, SMSSF-0064502, 2,2-bis-(p-hydroxyphenyl)-propane, CS-B1737, NKA26165, NSC17959, SDA73958, 2,2-bis-(4-hydroxy phenyl)propane, 2,2-bis-(4-hydroxyphenyl) propane, 2,2-bis-(4-hydroxyphenyl)-propane, Tox21_202992, Tox21_400088, 4,4?-(1-Methylethylidene)bisphenol, BBL010647, dimethyl  bis(p-hydroxyphenyl)methane, EBC-03697, HY-18260R, KSC-7-199, MSK8701-100A, NSC-17959, s6007, SBB012432, STK801675, 2,2-bis-(4- hydroxyphenyl)-propane, p, p'-Dihydroxydiphenyldimethylmethane, 4,4'-dihydroxy diphenyl-2,2-propane, AKOS000119022, 4, 4'-Dihydroxydiphenyl-2,2-propane, 4, 4'-Dihydroxydiphenyldimethylmethane, CCG-214370, DB06973, FB18828, beta, beta'-Bis(p-hydroxyphenyl)propane, UPCMLD0ENAT5883875:001, NCGC00090952-01, NCGC00090952-02, NCGC00090952-03, NCGC00090952-04, NCGC00090952-05, NCGC00090952-06, NCGC00090952-08, NCGC00090952-09, NCGC00260537-01, HY-18260, MSK8701-1000, SMR000315090, ST065685, VS-02603, 4,4'-(1-Methylethylidene)bisphenol, 9CI, Bisphenol A 100 microg/mL in Acetonitrile, 1,1'-(1-Methylethylidene)bisphenylol, 9CI, B0494, NS00008865, 872 - Bisphenols in 3% aqueous acetic acid, EN300-19430, 4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol, Bisphenol A 2,2-Bis(4-hydroxyphenyl) propane, D77313, p-[1-(p-hydroxycumenyl)-1-methylethyl]cumenol, 4,4'-ISOPROPYLIDENEDIPHENOL; BISPHENOL A, Bisphenol A Solution in Acetonitrile, 100ug/mL, AE-848/01247026, Bisphenol A Solution in Acetonitrile, 1000?g/mL, F788263, Q271980, SR-01000596928, SR-01000596928-1, 4,4 inverted exclamation marka-Isopropylidenediphenol, 4,4'-Isopropylidenediphenol C12-15 alcohol phosphite, BRD-K41494493-001-04-7, BRD-K41494493-001-13-8, Bisphenol A, certified reference material, TraceCERT(R), Z104473824, Bisphenol A, United States Pharmacopeia (USP) Reference Standard, InChI=1/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H
Theoretical properties:
molecular_formula: C15H16O2
molecular_weight: 228.29 g/mol
exact_mass: 228.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystallizes as prisms from dil acetic acid and as needles from water
color: Crystallizes as prisms from dil acetic acid and as needles from water
odor: Mild phenolic odor
boiling_point: 428 °F at 4 mmHg (NTP, 1992)
melting_point: 307 to 313 °F (NTP, 1992)
density: 1.195 at 77 °F (USCG, 1999) - Denser than water; will sink
solubility: less than 1 mg/mL at 70.7 °F (NTP, 1992)
flash_point: 175 °F (NTP, 1992)
vapor_pressure: 0.2 mmHg at 338 °F ; 1 mmHg at 379.4 °F (NTP, 1992)
Descriptions:
{"pubchem": "Bisphenol A (BPA) can cause developmental toxicity according to The National Toxicology Program's Center for the Evaluation of Risks to Human Reproduction. It can cause female reproductive toxicity according to an independent committee of scientific and health experts.", "chebi": "A bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups.", "chembl": "BISPHENOL A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.", "wikipedia": "Bisphenol A (BPA) is a chemical compound primarily used in the manufacturing of various plastics. It is a colourless solid which is soluble in most common organic solvents, but has very poor solubility in water. BPA is produced on an industrial scale by the condensation reaction of phenol and acetone. Global production in 2022 was estimated to be in the region of 10 million tonnes.\nBPA's largest single application is as a co-monomer in the production of polycarbonates, which accounts for 65\u201370% of all BPA production. The manufacturing of epoxy resins and vinyl ester resins account for 25\u201330% of BPA use. The remaining 5% is used as a major component of several high-performance plastics, and as a minor additive in polyvinyl chloride (PVC), polyurethane, thermal paper, and several other materials. It is not a plasticizer, although it is often wrongly labelled as such.\nThe health effects of BPA have been the subject of prolonged public and scientific debate. BPA is a xenoestrogen, exhibiting hormone-like properties that mimic the effects of estrogen in the body. Although the effect is very weak, the pervasiveness of BPA-containing materials raises concerns, as exposure is effectively lifelong.  Many BPA-containing materials are non-obvious but commonly encountered, and include coatings for the inside of food cans, clothing designs, shop receipts, dental fillings, and repair linings of water main pipes. BPA has been investigated by public health agencies in many countries, as well as by the World Health Organization.\nWhile normal exposure is below the level currently associated with risk, several jurisdictions have taken steps to reduce exposure on a precautionary basis, in particular by banning BPA from baby bottles. There is some evidence that BPA exposure in infants has decreased as a result of this. BPA-free plastics have also been introduced, which are manufactured using alternative bisphenols such as bisphenol S and bisphenol F, but there is also controversy around whether these are actually safer."}