Compound: ISOPHTHALIC ACID
SMILES: O=C(O)c1cc(C(=O)O)ccc1
InChIKey: QQVIHTHCMHWDBS-UHFFFAOYSA-N
Synonyms: ISOPHTHALIC ACID, 121-91-5, Benzene-1,3-dicarboxylic acid, 1,3-Benzenedicarboxylic acid, m-Phthalic acid, m-Benzenedicarboxylic acid, Acide isophtalique, Kyselina isoftalova, DTXSID3021485, X35216H9FJ, NSC-15310, DTXCID301485, CHEBI:30802, benzene-1,3-dicarboxylate;hydron, RefChem:7642, 204-506-4, Isophthalate, m-Dicarboxybenzene, MFCD00002516, NSC 15310, Acide isophtalique [French], Kyselina isoftalova [Czech], meta-benzenedicarboxylic acid, HSDB 2090, EINECS 204-506-4, BRN 1909332, AI3-16107, WLN: QVR CVQ, 4-09-00-03292 (Beilstein Handbook Reference), MLS001075180, iso-phthalic acid, 3-Carboxybenzoic acid; Isoterephthalic acid; NSC 15310; m-Benzenedicarboxylic acid, 26776-13-6, CAS-121-91-5, NSC15310, NCGC00164010-01, SMR000112097, 1,3-Benzene-2,4,5,6-d4-dicarboxylicacid(9ci), isopthalic acid, UNII-X35216H9FJ, isophthailc acid, CCRIS 8899, 8G0, isophthalic acid (IPA), Isophthalic acid, 99%, benzene-1,3-dioic acid, benzoic acid, 3-carboxy-, ISOTEREPHTHALIC ACID, EC 204-506-4, M-CARBOXYBENZOIC ACID, Isophthalic acid pound PIA), SCHEMBL22462, 3-CARBOXYBENZOIC ACID, Tranexamic Acid Impurity 17, ISOPHTHALIC ACID [MI], SCHEMBL398487, SCHEMBL490251, Benzene,1,3-dicarboxylic acid, orb1705363, orb3025435, SCHEMBL2779103, SCHEMBL5665049, ISOPHTHALIC ACID [HSDB], CHEMBL1871181, HMS2269O09, Tox21_200409, Tox21_300106, BBL011591, EBC-14568, Isophthalic acid, analytical standard, SBB060284, STL163327, AKOS000119766, DS-6425, MSK159290-1000M, NCGC00164010-02, NCGC00164010-03, NCGC00254219-01, NCGC00257963-01, BP-21126, HY-21323, DB-208285, CS-0020265, I0155, NS00002404, ST50824886, EN300-19753, C22203, F240952, Isophthalic acid Solution in Methanol, 1000ug/mL, Q415253, Z104475158, InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12
Theoretical properties:
molecular_formula: C8H6O4
molecular_weight: 166.13 g/mol
exact_mass: 166.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystalline powder
color: Crystalline powder
boiling_point: Sublimes
melting_point: 653 °F (USCG, 1999)
density: 1.54 at 77 °F (USCG, 1999) - Denser than water; will sink
solubility: Soluble in 8000 parts cold water, 460 parts boiling water; freely soluble in alcohol; practically insoluble in petroleum ether
vapor_pressure: 0.00000002 [mmHg]
Descriptions:
pubchem: Isophthalic acid is a benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. It is a conjugate acid of an isophthalate(1-).
chebi: A benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids.
chembl: ISOPHTHALIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isophthalic acid is an organic compound with the formula C6H4(CO2H)2.  It is a white solid that is very poorly soluble in water (0.012 g/100 mL at room temperature). The main industrial uses of purified isophthalic acid (PIA) are as a comonomer in the production of polyethylene terephthalate  (PET) resin and for the production of unsaturated polyester resin (UPR) and other types of coating resins.