(2E)-3-(3-methylphenyl)prop-2-enoic acid

• ChemBase ID: 137792
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: Cc1cccc(c1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)C
• InChI: InChI=1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
• InChIKey: JZINNAKNHHQBOS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-methylphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-methylcinnamic acid
• Synonyms: 3-Methylcinnamic acid, predominantly trans; (2E)-3-(3-methylphenyl)acrylic acid; 3-甲基肉桂酸，主要为反式; 3-甲基苯乙烯酸,主要为反式

Database IDs

• CAS Number: 3029-79-6; 14473-89-3
• EC Number: 221-199-2
• MDL Number: MFCD00016844
• Beilstein Number: 2042550
• PubChem SID: 162232053; 24870451
• PubChem CID: 2063448

CALCULATED PROPERTIES

• Acid pKa: 4.6428037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.736736
• LogD (pH = 7.4): -0.04065587
• Log P: 2.6495078
• Molar Refractivity: 48.1011 cm^3
• Polarizability: 17.955076 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 118°C; 115-118 °C(lit.); 115-119°C
• Hydrophobicity(logP): 2.738

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: 95%; 97%; 98%
• Linear Formula: CH3C6H4CH=CHCO2H