2-chloro-3-fluorobenzamide

• ChemBase ID: 94015
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: O=C(c1c(c(ccc1)F)Cl)N
• Canonical SMILES: NC(=O)c1cccc(c1Cl)F
• InChI: InChI=1S/C7H5ClFNO/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H2,10,11)
• InChIKey: DNVHMQCMCUGHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluorobenzamide
• IUPAC Traditional name: 2-chloro-3-fluorobenzamide
• Synonyms: 2-Chloro-3-fluorobenzamide

Database IDs

• MDL Number: MFCD03407963
• PubChem SID: 162080670
• PubChem CID: 2782910

CALCULATED PROPERTIES

• Acid pKa: 12.62976
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5706327
• LogD (pH = 7.4): 1.570635
• Log P: 1.5706327
• Molar Refractivity: 40.1576 cm^3
• Polarizability: 14.879443 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant