2-chloro-4-fluorobenzamide

• ChemBase ID: 7451
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: c1c(cc(c(c1)C(=O)N)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C7H5ClFNO/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H2,10,11)
• InChIKey: XIQZTMMWBKPFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluorobenzamide
• IUPAC Traditional name: 2-chloro-4-fluorobenzamide
• Synonyms: 2-Chloro-4-fluorobenzamide; 2-Chloro-4-fluorobenzamide 97%

Database IDs

• CAS Number: 88578-90-9
• MDL Number: MFCD00042531
• PubChem SID: 160970758
• PubChem CID: 522898

CALCULATED PROPERTIES

• Acid pKa: 12.993161
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5706327
• LogD (pH = 7.4): 1.5706338
• Log P: 1.5706327
• Molar Refractivity: 40.1576 cm^3
• Polarizability: 14.858496 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%