N-(3-chloro-4-fluorophenyl)-3-methylbenzamide

• ChemBase ID: 300940
• Molecular Formular: C14H11ClFNO
• Molecular Mass: 263.6946432
• Monoisotopic Mass: 263.05131988
• SMILES: Cc1cccc(c1)C(=O)Nc1ccc(c(c1)Cl)F
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H11ClFNO/c1-9-3-2-4-10(7-9)14(18)17-11-5-6-13(16)12(15)8-11/h2-8H,1H3,(H,17,18)
• InChIKey: TXDCRJZICPPUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-methylbenzamide
• Synonyms: N-(3-Chloro-4-fluorophenyl)-3-methylbenzamide

Database IDs

• CAS Number: 346720-16-9
• MDL Number: MFCD01182223

CALCULATED PROPERTIES

• Acid pKa: 13.521113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.325299
• LogD (pH = 7.4): 4.3252983
• Log P: 4.325299
• Molar Refractivity: 71.6539 cm^3
• Polarizability: 26.269995 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%