4-(4-hydroxyphenyl)benzoic acid

• ChemBase ID: 77117
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: O=C(c1ccc(cc1)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10O3/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8,14H,(H,15,16)
• InChIKey: JTGCXYYDAVPSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenyl)benzoic acid
• IUPAC Traditional name: 4-(4-hydroxyphenyl)benzoic acid
• Synonyms: 4-(4-Hydroxyphenyl)benzoic acid; 4′-Hydroxy-4-biphenylcarboxylic acid; 4'-Hydroxybiphenyl-4-carboxylic acid; 4-(4-Hydroxyphenyl)benzoic acid; 4'-Hydroxy-4-biphenylcarboxylic acid; 4'-羟基联苯基-4-羧酸

Database IDs

• CAS Number: 58574-03-1
• MDL Number: MFCD00059078
• PubChem SID: 162041991; 24863100
• PubChem CID: 301556

CALCULATED PROPERTIES

• Acid pKa: 4.08027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5418879
• LogD (pH = 7.4): -0.1380546
• Log P: 2.9744887
• Molar Refractivity: 60.4313 cm^3
• Polarizability: 24.205389 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292-295°C; 295 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: HOC6H4C6H4CO2H

DETAILS

Sigma Aldrich - 371335

Packaging
5 g in glass bottle