4-amino-2-chloro-N,N-dimethylbenzamide

• ChemBase ID: 123484
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1(C(=O)N(C)C)c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)N(C)C
• InChI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)7-4-3-6(11)5-8(7)10/h3-5H,11H2,1-2H3
• InChIKey: HYYZVBNRQCDKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-amino-2-chloro-N,N-dimethylbenzamide
• Synonyms: 4-amino-2-chloro-N,N-dimethylbenzamide

Database IDs

• CAS Number: 98995-06-3
• MDL Number: MFCD09734930
• PubChem SID: 162217837
• PubChem CID: 10943480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0456349
• LogD (pH = 7.4): 1.0463479
• Log P: 1.0463569
• Molar Refractivity: 54.435 cm^3
• Polarizability: 19.89232 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.724

Product Information

• Purity: 95%