Compound: 4-FORMYLBENZOIC ACID
SMILES: O=C(O)c1ccc(C=O)cc1
InChIKey: GOUHYARYYWKXHS-UHFFFAOYSA-N
Synonyms: 4-FORMYLBENZOIC ACID, 619-66-9, 4-Carboxybenzaldehyde, p-Carboxybenzaldehyde, 4-Carboxybenzaladehyde, para-carboxybenzaldehyde, RefChem:523544, Terephthalaldehydic acid, Benzoic acid, 4-formyl-, p-Formylbenzoic acid, Terephthaldehydic acid, MFCD00006951, 4-Formyl-benzoic acid, DTXSID3027249, p-benzoic acid aldehyde, UES4QRK36E, 4-CARBOXYLBENZALDEHYDE, NSC-15797, 4-FormylbenzoicAcid, 4-formyl benzoic acid, HSDB 5719, EINECS 210-607-4, UNII-UES4QRK36E, NSC 15797, BRN 0471734, Benzaldehyde-4-carboxylic acid, 4carboxybenzaldehyde, 4-carboxybenzaldehyd, 4formyl-benzoic acid, 4-carboxy benzaldehyde, 4-carboxy-benzaldehyde, Para-carboxy benzaldehyde, SCHEMBL63361, 4-CARBOXLYBENZALDEHYDE, 4-Formylbenzoic acid, 97%, 4-10-00-02752 (Beilstein Handbook Reference), MLS001055479, TEREPHTHALALDEHYDE ACID, SCHEMBL536808, CHEMBL113897, DTXCID907249, orb1307735, SCHEMBL1664743, SCHEMBL5808115, 4-Carboxybenzaldehyde treated BSA, CHEBI:191179, HMS3039O15, NSC15797, STR02622, 4-FORMYLBENZOIC ACID [HSDB], Tox21_202478, BBL013694, EBC-04307, MSK002087, SBB040263, STK246716, AKOS000119630, AC-2502, CS-W018162, FF23577, HY-W017446, PS-5298, NCGC00091002-01, NCGC00260027-01, BP-14205, BP-20406, CAS-619-66-9, PD055783, SMR000686064, SY001684, DB-013434, NS00034869, ST50208668, EN300-19872, D71017, AE-562/40596592, F078635, doi:10.14272/GOUHYARYYWKXHS-UHFFFAOYSA-N.1, 4-Formylbenzoic acid, Vetec(TM) reagent grade, 97%, Q23662583, F2191-0026, Z104475878, p-CBA; Terephthalaldehydic acid; Terephthalaldehydic acid; p-CBA, 4-Carboxybenzaldehyde, Benzaldehyde-4-carboxylic acid, Terephthalaldehydic acid, InChI=1/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11
Theoretical properties:
molecular_formula: C8H6O3
molecular_weight: 150.13 g/mol
exact_mass: 150.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: SUBLIMES BEFORE REACHING BOILING POINT
melting_point: 256 °C
solubility: SLIGHTLY SOLUBLE IN HOT WATER; VERY SOLUBLE IN ALCOHOL; SOLUBLE IN ETHER AND IN CHOLROFORM
vapor_pressure: 0.000375 [mmHg]
Descriptions:
pubchem: 4-formylbenzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 4. It has a role as a plant metabolite. It is a member of benzaldehydes, a member of benzoic acids and a monocarboxylic acid. It is a conjugate acid of a 4-formylbenzoate.
chebi: A member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Carboxybenzaldehyde (CBA) is an organic compound with the formula OCHC6H4CO2H.  It consists of a benzene ring substituted with both an aldehyde and a carboxylic acid, with these functional groups on opposite corners of the ring.  This compound is formed in 0.5% yield as a byproduct in the production terephthalic acid from p-xylene. Since approximately 40,000,000 tons of terephthalic acid are produced per year, CBA is a relatively large scale industrial chemical.