2-methyl-3-phenylprop-2-enoic acid

• ChemBase ID: 108213
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C/C(=C\c1ccccc1)/C(=O)O
• Canonical SMILES: C/C(=C\c1ccccc1)/C(=O)O
• InChI: InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
• InChIKey: XNCRUNXWPDJHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenylprop-2-enoic acid; (2E)-2-methyl-3-phenylprop-2-enoic acid
• IUPAC Traditional name: 2-methyl-3-phenylprop-2-enoic acid; α-methylcinnamic acid
• Synonyms: alpha-Methylcinnamic acid; α-Methylcinnamic acid; α-METHYLCINNAMIC ACID; alpha-Methylcinnamic acid; 2-Methyl-3-phenylacrylic acid; α-甲基肉桂酸

Database IDs

• CAS Number: 1199-77-5
• EC Number: 214-847-0
• MDL Number: MFCD00002652
• Beilstein Number: 2042544; 2042546
• PubChem SID: 24896856; 24885970; 162088819
• PubChem CID: 637817

CALCULATED PROPERTIES

• Acid pKa: 4.531765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5202147
• LogD (pH = 7.4): -0.25148302
• Log P: 2.5316367
• Molar Refractivity: 47.417 cm^3
• Polarizability: 18.032671 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C; 79-81 °C(lit.); 79-82 °C
• Boiling Point: 288°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 99%
• Grade: purum
• Linear Formula: C6H5CH=C(CH3)COOH

DETAILS

MP Biomedicals - 05206495

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M35606

Packaging
25, 100 g in poly bottle