2-chloro-6-fluoro-3-methylbenzamide

• ChemBase ID: 7650
• Molecular Formular: C8H7ClFNO
• Molecular Mass: 187.5986832
• Monoisotopic Mass: 187.02001975
• SMILES: c1cc(c(c(c1F)C(=O)N)Cl)C
• Canonical SMILES: NC(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C8H7ClFNO/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,1H3,(H2,11,12)
• InChIKey: BYVRYIYAFIMINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-3-methylbenzamide
• IUPAC Traditional name: 2-chloro-6-fluoro-3-methylbenzamide
• Synonyms: 2-Chloro-6-fluoro-3-methylbenzamide; 2-Chloro-6-fluoro-m-toluamide; 2-Chloro-6-fluoro-3-methylbenzamide; 2-氯-6-氟-3-甲基苯甲酰胺

Database IDs

• CAS Number: 286474-60-0
• MDL Number: MFCD01631394
• PubChem SID: 160970957
• PubChem CID: 2773662

CALCULATED PROPERTIES

• Molar Refractivity: 45.1988 cm^3
• Polarizability: 16.60066 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.742515
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0840542
• LogD (pH = 7.4): 2.0840716
• Log P: 2.084054

PROPERTIES

Physical Property

• Melting Point: 150-153°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+%