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

• ChemBase ID: 21714
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C(=O)(/C=C/c1ccc(cc1)C)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
• InChIKey: RURHILYUWQEGOS-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methylphenyl)prop-2-enoic acid; 3-(4-methylphenyl)prop-2-enoic acid
• IUPAC Traditional name: 4-methyl-cinnamic acid; 3-(4-methylphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(4-methylphenyl)acrylic acid; 3-(p-Tolyl)acrylic acid; (E)-3-(4-Methylphenyl)-2-propenoic acid; 4-Methylcinnamic acid; 4-Methylcinnamic acid, predominantly trans; 4-甲基肉桂酸，主要为反式; 4-甲基肉桂酸, 主要为反式

Database IDs

• CAS Number: 1866-39-3; 940-61-4
• EC Number: 217-479-9
• MDL Number: MFCD00002697
• Beilstein Number: 1364327
• PubChem SID: 24896857; 160985021
• PubChem CID: 731767

CALCULATED PROPERTIES

• Acid pKa: 4.637436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7320311
• LogD (pH = 7.4): -0.04523442
• Log P: 2.6495078
• Molar Refractivity: 48.1011 cm^3
• Polarizability: 17.954763 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198 °C(lit.); 196-198°C; 196-200°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3C6H4CH=CHCO2H

DETAILS

Sigma Aldrich - M35800

Packaging
5 g in glass bottle