2-chloro-6-fluorobenzamide

• ChemBase ID: 94453
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: Clc1c(c(ccc1)F)C(=O)N
• Canonical SMILES: NC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C7H5ClFNO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
• InChIKey: KLOZZZNFJYMTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluorobenzamide
• IUPAC Traditional name: 2-fluoro-6-chlorobenzamide
• Synonyms: 2-Chloro-6-fluorobenzamide 97%; 2-Chloro-6-fluorobenzamide; 2-氯-6-氟苯甲酰胺

Database IDs

• CAS Number: 66073-54-9
• EC Number: 266-123-9
• MDL Number: MFCD00055436
• PubChem SID: 162081107
• PubChem CID: 98564

CALCULATED PROPERTIES

• Acid pKa: 11.6701765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5706329
• LogD (pH = 7.4): 1.5706536
• Log P: 1.5706327
• Molar Refractivity: 40.1576 cm^3
• Polarizability: 14.859604 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%