2-methylbenzoic acid

• ChemBase ID: 128160
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O=C(O)c1ccccc1C
• Canonical SMILES: OC(=O)c1ccccc1C
• InChI: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzoic acid
• IUPAC Traditional name: o-toluic acid
• Synonyms: 2-Methylbenzoic acid; o-Toluic acid; 2-Methylbenzoic acid; meta-Toluic acid; m-Methylbenzoic acid; beta-Methylbenzoic acid; M-Toluic acid; ortho-toluic acid; O-Toluic acid; 2-甲基苯甲酸; 邻甲基苯甲酸; 邻甲苯甲酸

Database IDs

• CAS Number: 99-04-7; 118-90-1
• EC Number: 204-284-9
• MDL Number: MFCD00002477
• Beilstein Number: 1072103
• Merck Index: 149535
• PubChem SID: 24900155; 162222474
• PubChem CID: 8373; 7418
• CHEBI ID: 36632
• CHEMBL: 114957
• Chemspider ID: 8070
• KEGG ID: C07215
• Wikipedia Title: M-Toluic_acid; O-Toluic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.957956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.594363
• LogD (pH = 7.4): -1.0384365
• Log P: 2.1442502
• Molar Refractivity: 38.3554 cm^3
• Polarizability: 14.417345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104 °C; 102-104 °C(lit.); 103-105 °C; 103-106°C; 104–105 °C; 111 - 113 °C
• Boiling Point: 258-259 °C(lit.); 258-259°C; 259 °C; 263 °C
• Flash Point: 148 °C; 148°C(298°F); 298.4 °F
• Density: 1.05 g/cm3, solid; 1.06 g/cm^3; 1.060; 1.062 g/mL at 25 °C(lit.)
• pKa: 4.27 (in water)

Safety Information

• RTECS: XU1400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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: ≥98.0% (T); ≥99.5% (T); 95+%; 98%; 98+%; 99%
• Grade: puriss.; purum
• Ignition Residue: ≤0.05%
• Linear Formula: CH3C6H4CO2H

DETAILS

Sigma Aldrich - T36404

Packaging
100, 500 g in poly bottle