2-chloro-6-fluoro-3-methylbenzoic acid

• ChemBase ID: 7651
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1cc(c(c(c1F)C(=O)O)Cl)C
• Canonical SMILES: OC(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C8H6ClFO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: VCNCNVOMGXWTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-3-methylbenzoic acid
• IUPAC Traditional name: 2-chloro-6-fluoro-3-methylbenzoic acid
• Synonyms: 2-Chloro-6-fluoro-m-toluic acid; 2-Chloro-6-fluoro-3-methylbenzoic acid; 2-Chloro-6-fluoro-3-methylbenzoic acid; 2-氯-6-氟-3-甲基苯甲酸

Database IDs

• CAS Number: 32890-89-4
• EC Number: 000-000-0
• MDL Number: MFCD01631359
• Beilstein Number: 2259104
• PubChem SID: 160970958
• PubChem CID: 2773668

CALCULATED PROPERTIES

• Acid pKa: 2.3012836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14158605
• LogD (pH = 7.4): -0.62692
• Log P: 2.8909967
• Molar Refractivity: 43.3766 cm^3
• Polarizability: 16.141884 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-117°C; 116-118°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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%