Compound: pyrocatechol
SMILES: Oc1c(O)cccc1
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Synonyms: pyrocatechol, catechol, 120-80-9, 1,2-dihydroxybenzene, 1,2-benzenediol, benzene-1,2-diol, pyrocatechin, 2-hydroxyphenol, o-Dihydroxybenzene, o-Hydroxyphenol, o-Benzenediol, o-Dioxybenzene, o-Hydroquinone, Phthalhydroquinone, Pyrocatechine, o-Phenylenediol, Oxyphenic acid, Fouramine PCH, Pelagol Grey C, Durafur developer C, Catechin (phenol), Fourrine 68, Benzene, o-dihydroxy-, Catechol (phenol), o-Diphenol, C.I. Oxidation Base 26, ortho-Hydroxyphenol, Pyrokatechin, Pyrokatechol, Katechol, ortho-Dihydroxybenzene, ortho-Benzenediol, ortho-Dioxybenzene, ortho-Hydroquinone, ortho-Phenylenediol, Pyrocatechinic acid, NCI-C55856, Phthalic alcohol, CI Oxidation Base 26, NSC 1573, C.I. 76500, DTXSID3020257, LF3AJ089DQ, CI 76500, AI3-03995, NSC-1573, DTXCID30257, CHEBI:18135, NSC1573, C.I.-76500, 1,2 dihydroxybenzene, RefChem:918128, 204-427-5, Brenzcatechin, benzenediol, MFCD00002188, Catechol-pyrocatechol, 12385-08-9, CHEMBL280998, 26982-53-6, CAQ, 1,?2-?Benzenediol, Katechol [Czech], Pyrokatechin [Czech], Pyrokatechol [Czech], Benzene-1,2-diol (Pyrocatechol), CAS-120-80-9, SMR000326660, CCRIS 741, 1,2-Benzene-3,4,5,6-d4-diol-d2, HSDB 1436, 1,2-Benzenediol-1,2,3,4,5,6-13C6, EINECS 204-427-5, UNII-LF3AJ089DQ, BRN 0471401, Oxyphenate, Kachin, ortho-diphenol, benzene diol, ortho-Quinol, 4oow, alpha-hydroxyphenol, o-dihydroxy-benzene, 1,a2-aBenzenediol, phenol derivative, 2, Guaifenesin Impurity 7, 3fw4, 4k7i, CATECHOL [HSDB], CATECHOL [IARC], Pyrocatechol, >=99%, CATECHOL [VANDF], Lopac-C-9510, PYROCATECHOL [MI], WLN: QR BQ, bmse000385, EC 204-427-5, 1,2-Dihydroxybenzene, XI, 1,2-Benzenediol; Catechol, Lopac0_000280, SCHEMBL18351, MLS002153385, MLS002303022, BIDD:ER0327, Pyrocatechinic acidPyrocatechol, SCHEMBL123027, SCHEMBL127281, SCHEMBL135028, SCHEMBL446264, SCHEMBL600496, orb3027299, SCHEMBL7832581, Pyrocatechol, p.a., 99.0%, SCHEMBL10787139, SCHEMBL22284127, SCHEMBL22284136, SCHEMBL29352716, BDBM26188, Durafur Developer CFouramine PCH, MSK2905, HMS2233A17, HMS3260H22, HMS3373K16, DEA96358, Tox21_202317, Tox21_300153, Tox21_500280, EBC-00523, MSK2905-100A, s6305, SBB040792, STK398651, Pyrocatechol; Guaiacol EP Impurity A, AKOS000119002, MSK2905-1000A, CCG-204375, DB02232, FC19837, LP00280, SDCCGSBI-0050268.P002, Catechol(Discontinued,See C4X-12947), NCGC00015283-01, NCGC00015283-02, NCGC00015283-03, NCGC00015283-04, NCGC00015283-05, NCGC00015283-06, NCGC00015283-07, NCGC00015283-08, NCGC00015283-10, NCGC00091262-01, NCGC00091262-02, NCGC00091262-03, NCGC00253952-01, NCGC00259866-01, NCGC00260965-01, AC-34196, BP-21156, BS-20054, Catechol (Pyrocatechol; Benzene-1,2-diol), DB-003770, Catechol Solution in Acetonitrile, 100ug/mL, EU-0100280, NS00007130, P0317, P0567, ST50214346, Catechol Solution in Acetonitrile, 1000ug/mL, EN300-19426, C 9510, C00090, C01785, D91943, 1,2-Dihydroxybenzene, ReagentPlus(R), >=99%, Pyrocatechol, purified by sublimation, >=99.5%, AB-131/40235236, F005090, Q282440, SR-01000075791, SR-01000075791-1, 1,2-Dihydroxybenzene 1000 microg/mL in Dichloromethane, F0001-0332, Pyrocatechol, certified reference material, TraceCERT(R), Z104473810, InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8, Pyrocatechol, plant cell culture tested, BioReagent, >=99%, powder, 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R-trans)-
Theoretical properties:
molecular_formula: C6H6O2
molecular_weight: 110.11 g/mol
exact_mass: 110.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Monoclinic tablets, prisms from toluene ... its aqueous solutions soon turn brown
color: Monoclinic tablets, prisms from toluene ... its aqueous solutions soon turn brown
odor: Faint characteristic odor
boiling_point: 473 °F at 760 mmHg (sublimes) (NTP, 1992)
melting_point: 221 °F (NTP, 1992)
density: 1.344 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: greater than or equal to 100 mg/mL at 70.7 °F (NTP, 1992)
flash_point: 261 °F (NTP, 1992)
vapor_pressure: 5 mmHg at 219 °F ; 10 mmHg at 244.9 °F (NTP, 1992)
Descriptions:
pubchem: Catechol can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).
chebi: A  benzenediol comprising of a benzene core carrying two hydroxy substituents <em>ortho </em> to each other.
chembl: CATECHOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Catechol ( or ), also known as pyrocatechol or 1,2-dihydroxybenzene, is an organic compound with the molecular formula C6H4(OH)2. It is the ortho isomer of the three isomeric benzenediols. This colorless compound occurs naturally in trace amounts. It was first discovered by destructive distillation of the plant extract catechin. About 20,000 tonnes of catechol are now synthetically produced annually as a commodity organic chemical, mainly as a precursor to pesticides, flavors, and fragrances. Small amounts of catechol occur in fruits and vegetables.