3-(4-formylphenyl)benzoic acid

• ChemBase ID: 91613
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: O=Cc1ccc(cc1)c1cc(ccc1)C(=O)O
• Canonical SMILES: O=Cc1ccc(cc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H10O3/c15-9-10-4-6-11(7-5-10)12-2-1-3-13(8-12)14(16)17/h1-9H,(H,16,17)
• InChIKey: PLPKINAPTMTZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-formylphenyl)benzoic acid
• IUPAC Traditional name: 3-(4-formylphenyl)benzoic acid
• Synonyms: 4'-Formyl[1,1'-biphenyl]-3-carboxylic acid; 4'-formyl(1,1'-biphenyl)-3-carboxylic acid; 4′-Formylbiphenyl-3-carboxylic acid; 4′-Formyl-[1,1′-biphenyl]-3-carboxylic acid; 3-(4-Formylphenyl)benzoic acid; 4'-Formyl-biphenyl-3-carboxylic acid; 4′-甲酰-[1,1′-联苯基]-3-羧酸; 4'-甲酰基联苯-3-羧酸

Database IDs

• CAS Number: 221180-20-3; 222180-20-3
• MDL Number: MFCD03426484
• PubChem SID: 162078312; 24883463
• PubChem CID: 2794723

CALCULATED PROPERTIES

• Acid pKa: 3.998126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4792753
• LogD (pH = 7.4): -0.16958746
• Log P: 2.9905565
• Molar Refractivity: 65.0344 cm^3
• Polarizability: 25.498627 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-192 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H10O3

DETAILS

Sigma Aldrich - 646482

Packaging
1, 5 g in glass bottle