2-chloro-6-methylbenzoic acid

• ChemBase ID: 7682
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1c(cccc1C)Cl)O
• Canonical SMILES: OC(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: CEFMMQYDPGCYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylbenzoic acid
• IUPAC Traditional name: 2-chloro-6-methylbenzoic acid
• Synonyms: 2-Chloro-6-methylbenzoic acid; 2-Chloro-6-methyl-benzoic acid; 6-Chloro-o-toluic acid; 2-Chloro-6-methylbenzoic acid; 2-氯-6-甲基苯甲酸

Database IDs

• CAS Number: 21327-86-6
• EC Number: 000-000-0
• MDL Number: MFCD00045799
• Beilstein Number: 2614092
• PubChem SID: 160970989
• PubChem CID: 88870

CALCULATED PROPERTIES

• Acid pKa: 2.9598944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24930939
• LogD (pH = 7.4): -0.7308683
• Log P: 2.7482948
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.346401 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: XU1645100
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%