3-chloro-2-methylbenzoic acid

• ChemBase ID: 7216
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: c1(C(=O)O)c(c(ccc1)Cl)C
• Canonical SMILES: OC(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C8H7ClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: HXGHMCLCSPQMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methylbenzoic acid
• IUPAC Traditional name: 3-chloro-2-methylbenzoic acid
• Synonyms: 3-Chloro-2-methylbenzoic acid; 2-Carboxy-6-chlorotoluene; 3-Chloro-o-toluic acid; 3-Chloro-2-methylbenzoic acid 98%; 3-Chloro-2-methylbenzoic acid; 3-氯-2-甲基苯甲酸

Database IDs

• CAS Number: 7499-08-3
• EC Number: 000-000-0
• MDL Number: MFCD00053312
• Beilstein Number: 1072826
• PubChem SID: 160970523; 24874018
• PubChem CID: 82010

CALCULATED PROPERTIES

• Acid pKa: 3.8009598
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0470263
• LogD (pH = 7.4): -0.5136467
• Log P: 2.7482948
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.327383 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C; 163-166 °C(lit.); 163-166°C; 164-166°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: XU1645000
• 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: 98%
• Linear Formula: ClC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 518409

Packaging
5 g in glass bottle