2-(3-methylphenyl)acetic acid

• ChemBase ID: 88958
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: OC(=O)Cc1cc(ccc1)C
• Canonical SMILES: OC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: GJMPSRSMBJLKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)acetic acid
• IUPAC Traditional name: 3-methylphenylacetic acid
• Synonyms: 3-Tolylacetic acid; 3-Methylphenylacetic acid 98%; 3-Methylphenylacetic acid; 2-(3-methylphenyl)acetic acid; 2-(m-Tolyl)acetic acid; 3-Methylphenylacetic acid; m-Tolylacetic acid; 间甲苯乙酸; 3-甲基苯乙酸; 间甲基苯乙酸

Database IDs

• CAS Number: 621-36-3
• EC Number: 210-683-9
• MDL Number: MFCD00004340
• Beilstein Number: 2043549
• PubChem SID: 24900172; 162075844
• PubChem CID: 12121

CALCULATED PROPERTIES

• Acid pKa: 4.690378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2530324
• LogD (pH = 7.4): -0.5248232
• Log P: 2.1244154
• Molar Refractivity: 42.4068 cm^3
• Polarizability: 16.28135 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-63°C; 62-66°C; 64-66 °C(lit.)
• Hydrophobicity(logP): 1.913

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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%; 98%; 99%
• Linear Formula: CH3C6H4CH2CO2H

DETAILS

Sigma Aldrich - T38091

Packaging
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T38091.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.