3-chloro-4-fluorobenzamide

• ChemBase ID: 7452
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: c1c(c(cc(c1)C(=O)N)Cl)F
• Canonical SMILES: NC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
• InChIKey: AEYMQEMBMKCNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzamide
• IUPAC Traditional name: 3-chloro-4-fluorobenzamide
• Synonyms: 3-Chloro-4-fluorobenzamide 97%; 3-Chloro-4-fluorobenzamide; 3-Chloro-4-fluorobenzamide; 3-氯-4-氟苯甲酰胺

Database IDs

• CAS Number: 701-43-9
• MDL Number: MFCD00153092
• PubChem SID: 160970759
• PubChem CID: 2736520

CALCULATED PROPERTIES

• Acid pKa: 13.952893
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5706321
• LogD (pH = 7.4): 1.5706328
• Log P: 1.5706327
• Molar Refractivity: 40.1576 cm^3
• Polarizability: 14.865012 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C; 145-147°C

Safety Information

• Storage Warning: Harmful/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%