2-[(4-chloro-2-nitrophenyl)amino]-2-methylpropan-1-ol

• ChemBase ID: 310602
• Molecular Formular: C10H13ClN2O3
• Molecular Mass: 244.67482
• Monoisotopic Mass: 244.06146997
• SMILES: c1([N+](=O)[O-])c(NC(CO)(C)C)ccc(c1)Cl
• Canonical SMILES: OCC(Nc1ccc(cc1[N+](=O)[O-])Cl)(C)C
• InChI: InChI=1S/C10H13ClN2O3/c1-10(2,6-14)12-8-4-3-7(11)5-9(8)13(15)16/h3-5,12,14H,6H2,1-2H3
• InChIKey: TUJXRTYLPBNKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-2-nitrophenyl)amino]-2-methylpropan-1-ol
• IUPAC Traditional name: 2-[(4-chloro-2-nitrophenyl)amino]-2-methylpropan-1-ol
• Synonyms: 2-[(4-chloro-2-nitrophenyl)amino]-2-methylpropan-1-ol

Database IDs

• CAS Number: 303139-71-1
• MDL Number: MFCD00545944

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6471024
• LogD (pH = 7.4): 2.647099
• Log P: 2.6471026
• Molar Refractivity: 62.7264 cm^3
• Polarizability: 23.266869 Å^3
• Polar Surface Area: 75.4 Å^2