3-methylbenzoic acid

• ChemBase ID: 108458
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: Cc1cccc(c1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: GPSDUZXPYCFOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzoic acid
• IUPAC Traditional name: toluic acid
• Synonyms: 3-Methylbenzoic acid; m-Toluic acid; 3-Methylbenzoic acid; m-METHYLBENZOIC ACID; 3-甲基苯甲酸; 间甲基苯甲酸; 间甲苯甲酸

Database IDs

• CAS Number: 99-04-7
• EC Number: 202-723-9
• MDL Number: MFCD00002523
• Beilstein Number: 970526
• Merck Index: 149535
• PubChem SID: 24889290; 162089214; 24900158; 24889291
• PubChem CID: 7418

CALCULATED PROPERTIES

• Acid pKa: 4.07652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7080812
• LogD (pH = 7.4): -0.9693
• Log P: 2.1442502
• Molar Refractivity: 38.3554 cm^3
• Polarizability: 14.416275 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-113 °C; 107-113 °C(lit.); 108-110°C; 109-113 °C
• Boiling Point: 263 °C(lit.); 263°C
• Flash Point: 150 °C; 150°C(302°F); 302 °F
• Density: 1.050; 1.054 g/mL at 25 °C(lit.)

Safety Information

• RTECS: XU1200000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 22-24/25-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); ≥99.0% (T); 95+%; 99%
• Grade: puriss.; ReagentPlus®; technical
• Linear Formula: CH3C6H4CO2H

DETAILS

MP Biomedicals - 05207426

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T36609

Packaging
100, 500 g in poly bottle
5 g in glass bottle
Legal Information
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