2-(4-chloro-2-nitrophenyl)ethan-1-amine

• ChemBase ID: 247641
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: [N+](=O)(c1cc(ccc1CCN)Cl)[O-]
• Canonical SMILES: NCCc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H9ClN2O2/c9-7-2-1-6(3-4-10)8(5-7)11(12)13/h1-2,5H,3-4,10H2
• InChIKey: CJQZOISWBWFQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-nitrophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chloro-2-nitrophenyl)ethanamine
• Synonyms: 2-(4-chloro-2-nitrophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD16794009
• PubChem SID: 164303551
• PubChem CID: 62548649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0624682
• LogD (pH = 7.4): -0.1770485
• Log P: 1.9317043
• Molar Refractivity: 51.4159 cm^3
• Polarizability: 19.24021 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.809

Product Information

• Purity: 95%