4-(2-nitropropyl)aniline hydrochloride

• ChemBase ID: 55373
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: c1c(ccc(c1)CC(C)[N+](=O)[O-])N.Cl
• Canonical SMILES: CC([N+](=O)[O-])Cc1ccc(cc1)N.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-7(11(12)13)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,10H2,1H3;1H
• InChIKey: CBRPIJWFMFQCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitropropyl)aniline hydrochloride
• IUPAC Traditional name: 4-(2-nitropropyl)aniline hydrochloride
• Synonyms: [4-(2-Nitropropyl)phenyl]amine hydrochloride

Database IDs

• MDL Number: MFCD06797895
• PubChem SID: 162060136
• PubChem CID: 56773564

CALCULATED PROPERTIES

• Acid pKa: 9.543008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.597334
• LogD (pH = 7.4): 1.6169047
• Log P: 1.620318
• Molar Refractivity: 51.0744 cm^3
• Polarizability: 18.901484 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false