3-amino-4-chloro-N-methylbenzamide

• ChemBase ID: 258949
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)NC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C8H9ClN2O/c1-11-8(12)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: NHUPPRHOYJQRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51920-00-4
• MDL Number: MFCD09043840
• PubChem SID: 164314859
• PubChem CID: 16771540

CALCULATED PROPERTIES

• Log P: 0.8226809
• Molar Refractivity: 49.5383 cm^3
• Polarizability: 18.051012 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.806555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82260317
• LogD (pH = 7.4): 0.8226799

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.696

Product Information

• Purity: 95%