4-(4-phenylphenyl)benzoic acid

• ChemBase ID: 140706
• Molecular Formular: C19H14O2
• Molecular Mass: 274.31326
• Monoisotopic Mass: 274.09937969
• SMILES: c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H14O2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H,20,21)
• InChIKey: BJHHREPACLZKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenylphenyl)benzoic acid
• IUPAC Traditional name: 4-(4-phenylphenyl)benzoic acid
• Synonyms: p-Terphenyl-4-carboxylic acid; 对三联苯-4-羧酸

Database IDs

• CAS Number: 5731-15-7
• MDL Number: MFCD00419452
• PubChem SID: 162234946; 24885202
• PubChem CID: 9970571

CALCULATED PROPERTIES

• Acid pKa: 4.071461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.484274
• LogD (pH = 7.4): 1.8086203
• Log P: 4.9252796
• Molar Refractivity: 83.5866 cm^3
• Polarizability: 34.723675 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305 °C (dec.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-50/53
• Safety Statements: 26-36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H14O2

DETAILS

Sigma Aldrich - 674168

Packaging
1 g in glass bottle