6-chloro-2-fluoro-3-methylbenzamide

• ChemBase ID: 7124
• Molecular Formular: C8H7ClFNO
• Molecular Mass: 187.5986832
• Monoisotopic Mass: 187.02001975
• SMILES: c1cc(c(c(c1Cl)C(=O)N)F)C
• Canonical SMILES: NC(=O)c1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C8H7ClFNO/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3H,1H3,(H2,11,12)
• InChIKey: AHFZQIYALKUMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 286474-61-1
• MDL Number: MFCD01631462
• PubChem SID: 160970431
• PubChem CID: 2773664

CALCULATED PROPERTIES

• Polarizability: 16.59904 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.757309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0840542
• LogD (pH = 7.4): 2.0840712
• Log P: 2.084054
• Molar Refractivity: 45.1988 cm^3

PROPERTIES

Physical Property

• Melting Point: 150-152°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+%