4-(4-carboxyphenyl)benzoic acid

• ChemBase ID: 80595
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: OC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: NEQFBGHQPUXOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carboxyphenyl)benzoic acid
• IUPAC Traditional name: 4-(4-carboxyphenyl)benzoic acid
• Synonyms: Biphenyl-4,4'-dicarboxylic acid; Biphenyl-4,4′-dicarboxylic acid; 4,4'-Biphenyldicarboxylic acid; BIBENZOIC ACID; 4,4'-联苯二甲酸

Database IDs

• CAS Number: 787-70-2
• EC Number: 212-328-3
• MDL Number: MFCD00002554
• Beilstein Number: 523308
• PubChem SID: 162067715; 24853486; 24848646
• PubChem CID: 13084

CALCULATED PROPERTIES

• Acid pKa: 3.7565286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04535594
• LogD (pH = 7.4): -3.2979357
• Log P: 2.935637
• Molar Refractivity: 65.7066 cm^3
• Polarizability: 25.917017 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: DV2975000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (TLC); 95+%; 97%; 98.5%
• Grade: technical
• Linear Formula: HO2CC6H4C6H4CO2H

DETAILS

MP Biomedicals - 05214409

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 225266

Application
Dendrimer building block.1
Packaging
5, 25 g in glass bottle