(2E)-3-(4-phenylphenyl)prop-2-enoic acid

• ChemBase ID: 44198
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: C(=O)(/C=C/c1ccc(c2ccccc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-11H,(H,16,17)/b11-8+
• InChIKey: DMJDEZUEYXVYNO-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-phenylphenyl)prop-2-enoic acid; 3-(4-phenylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-phenylphenyl)prop-2-enoic acid; 3-(4-phenylphenyl)prop-2-enoic acid
• Synonyms: 3-([1,1'-Biphenyl]-4-yl)acrylic acid; 3-[1,1'-Biphenyl]-4-ylacrylic acid; (2E)-3-biphenyl-4-ylacrylic acid; 3-(Biphenyl-4-yl)prop-2-enoic acid; 3-(Biphenyl-4-yl)acrylic acid; 4-Phenylcinnamic acid; 4-Biphenylacrylic acid; 4-Phenylcinnamic acid; 4-苯基肉桂酸

Database IDs

• CAS Number: 13026-23-8
• EC Number: 235-888-0
• MDL Number: MFCD00014010
• Beilstein Number: 1955124
• PubChem SID: 162048961
• PubChem CID: 5842785

CALCULATED PROPERTIES

• Acid pKa: 4.573756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8095093
• LogD (pH = 7.4): 1.0348954
• Log P: 3.7833116
• Molar Refractivity: 68.1961 cm^3
• Polarizability: 27.20789 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-225°C; 224-228°C
• Partition Coefficient: 4.187

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 98%

DETAILS

Apollo Scientific Ltd - OR13178

Mixture of cis/trans isomers