3-chloro-4-methylbenzamide

• ChemBase ID: 87008
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: O=C(c1ccc(c(c1)Cl)C)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H8ClNO/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H2,10,11)
• InChIKey: UFBWOBPUOXILAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylbenzamide
• IUPAC Traditional name: 3-chloro-4-methylbenzamide
• Synonyms: 3-chloro-4-methylbenzamide

Database IDs

• CAS Number: 24377-95-5
• MDL Number: MFCD00031469
• PubChem SID: 162074124
• PubChem CID: 2801401

CALCULATED PROPERTIES

• Acid pKa: 14.394916
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9413521
• LogD (pH = 7.4): 1.9413522
• Log P: 1.9413521
• Molar Refractivity: 44.9824 cm^3
• Polarizability: 16.811422 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true