4-chloro-N-cyclopropyl-2-nitroaniline

• ChemBase ID: 270295
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: c1([N+](=O)[O-])c(NC2CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])NC1CC1
• InChI: InChI=1S/C9H9ClN2O2/c10-6-1-4-8(11-7-2-3-7)9(5-6)12(13)14/h1,4-5,7,11H,2-3H2
• InChIKey: RLRZFCKJIBVRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-cyclopropyl-2-nitroaniline
• IUPAC Traditional name: 4-chloro-N-cyclopropyl-2-nitroaniline
• Synonyms: 4-chloro-N-cyclopropyl-2-nitroaniline

Database IDs

• MDL Number: MFCD08448316
• PubChem SID: 164326205
• PubChem CID: 18509329

CALCULATED PROPERTIES

• Acid pKa: 12.728909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1056173
• LogD (pH = 7.4): 3.1056173
• Log P: 3.1056173
• Molar Refractivity: 55.5925 cm^3
• Polarizability: 20.058441 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 3.585

Product Information

• Purity: 95%