3-(2-methylphenyl)propanoic acid

• ChemBase ID: 9962
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(CC(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CCc1ccccc1C
• InChI: InChI=1S/C10H12O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: JIRKNEAMPYVPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(2-methylphenyl)propanoic acid
• Synonyms: 3-(2-Methylphenyl)propionic acid; 2-Methylhydrocinnamic acid; 2-Methylhydrocinnamic acid; 3-(2-methylphenyl)propanoic acid; 3-(o-Tolyl)propionic acid; 3-(2-Methylphenyl)propionic acid; 2-甲基氢肉桂酸; 3-(o-甲苯)丙酸

Database IDs

• CAS Number: 22084-89-5
• MDL Number: MFCD00079773
• PubChem SID: 160973269; 24867135
• PubChem CID: 30938

CALCULATED PROPERTIES

• Acid pKa: 4.8509502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8325961
• LogD (pH = 7.4): 0.061919324
• Log P: 2.5689843
• Molar Refractivity: 47.0078 cm^3
• Polarizability: 18.123589 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C(lit.); 101-103°C; 103 - 105°C; 104-106°C
• Hydrophobicity(logP): 2.352

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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%; 96%; 98%; 99%
• Linear Formula: CH3C6H4CH2CH2CO2H

DETAILS

Sigma Aldrich - 433330

Packaging
1, 10 g in glass bottle