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

• ChemBase ID: 35919
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C(=C\C(=O)O)/c1c(C)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1C
• InChI: InChI=1S/C10H10O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
• InChIKey: RSWBWHPZXKLUEX-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2373-76-4
• EC Number: 219-150-5
• MDL Number: MFCD00016841
• Beilstein Number: 2500607
• PubChem SID: 24867122; 160999226
• PubChem CID: 819020

CALCULATED PROPERTIES

• Acid pKa: 4.646339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.739831
• LogD (pH = 7.4): -0.03763612
• Log P: 2.6495078
• Molar Refractivity: 48.1011 cm^3
• Polarizability: 17.955286 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177°C; 174-176 °C(lit.)

Safety Information

• Storage Warning: 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 - 433101

Packaging
5, 25 g in glass bottle