2-(2-methylphenyl)acetic acid

• ChemBase ID: 8027
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1ccc(c(c1)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1ccccc1C
• InChI: InChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: RZWGTXHSYZGXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)acetic acid
• IUPAC Traditional name: (2-methylphenyl)acetic acid
• Synonyms: o-TOLYLACETIC ACID; 2-Methylphenylacetic acid; o-Tolylacetic acid; 2-(Carboxymethyl)toluene; o-Tolylacetic acid; 2-Methylphenylacetic acid 98%; 2-Tolylacetic acid; 2-甲基苯乙酸; 邻甲基苯乙酸; 邻甲苯基乙酸

Database IDs

• CAS Number: 644-36-0
• EC Number: 211-416-9
• MDL Number: MFCD00004328
• Beilstein Number: 1936952
• PubChem SID: 24900171; 160971334
• PubChem CID: 69519

CALCULATED PROPERTIES

• Acid pKa: 4.693783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.255972
• LogD (pH = 7.4): -0.5218714
• Log P: 2.1244154
• Molar Refractivity: 42.4068 cm^3
• Polarizability: 16.281534 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 88-90 °C(lit.); 88-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26; 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: 98%; 99%
• Grade: ReagentPlus®
• Linear Formula: CH3C6H4CH2CO2H

DETAILS

MP Biomedicals - 05219024

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T38083

Packaging
25 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC