5-chloro-2-methylbenzamide

• ChemBase ID: 247809
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: c1(C(=O)N)c(ccc(c1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N)C
• InChI: InChI=1S/C8H8ClNO/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: FSBZFVCIKUIIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylbenzamide
• IUPAC Traditional name: 5-chloro-2-methylbenzamide
• Synonyms: 5-chloro-2-methylbenzamide

Database IDs

• MDL Number: MFCD11044835
• PubChem SID: 164303719
• PubChem CID: 23464304

CALCULATED PROPERTIES

• Acid pKa: 14.432296
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.941352
• LogD (pH = 7.4): 1.9413522
• Log P: 1.9413521
• Molar Refractivity: 44.9824 cm^3
• Polarizability: 16.809292 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.695

Product Information

• Purity: 95%