2,4-dichloro-6-methylbenzamide

• ChemBase ID: 89132
• Molecular Formular: C8H7Cl2NO
• Molecular Mass: 204.05328
• Monoisotopic Mass: 202.99046921
• SMILES: Clc1c(c(cc(c1)Cl)C)C(=O)N
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C8H7Cl2NO/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3H,1H3,(H2,11,12)
• InChIKey: VFEDGRKNPQMLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methylbenzamide
• IUPAC Traditional name: 2,4-dichloro-6-methylbenzamide
• Synonyms: 2,4-Dichloro-6-methylbenzamide 98%; 2,4-dichloro-6-methylbenzamide

Database IDs

• CAS Number: 175278-27-0
• MDL Number: MFCD00205142
• PubChem SID: 162076016
• PubChem CID: 2736008

CALCULATED PROPERTIES

• Acid pKa: 13.305772
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5453968
• LogD (pH = 7.4): 2.5453973
• Log P: 2.5453968
• Molar Refractivity: 49.7872 cm^3
• Polarizability: 18.766384 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%