3-(3-methylphenyl)propanoic acid

• ChemBase ID: 9963
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(CC(=O)O)c1cc(ccc1)C
• Canonical SMILES: OC(=O)CCc1cccc(c1)C
• InChI: InChI=1S/C10H12O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
• InChIKey: VWXVTHDQAOAENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-methylphenyl)propanoic acid
• Synonyms: 3-(m-Tolyl)propionic acid; 3-Methylhydrocinnamic acid; 3-(3-Methylphenyl)propionic acid; 3-(3-Methylphenyl)propionic acid; 3-(3-methylphenyl)propanoic acid; 3-(3-甲苯基)丙酸; 3-甲基氢化肉桂酸; 3-(3-甲基苯基)丙酸

Database IDs

• CAS Number: 3751-48-2
• MDL Number: MFCD00060326
• PubChem SID: 24883708; 160973270
• PubChem CID: 138042

CALCULATED PROPERTIES

• Acid pKa: 4.8487053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8307647
• LogD (pH = 7.4): 0.059893917
• Log P: 2.5689843
• Molar Refractivity: 47.0078 cm^3
• Polarizability: 18.12346 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42 °C(lit.); 41-44°C; 42-44°C; 43 - 45°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 2.402

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: H3CC6H4CH2CH2CO2H

DETAILS

Sigma Aldrich - 656178

Packaging
1, 5 g in glass bottle