2-chloro-6-nitroaniline

• ChemBase ID: 67515
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: Nc1c(cccc1[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cccc(c1N)Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2
• InChIKey: VOTXWUCYIOPNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitroaniline
• IUPAC Traditional name: 2-chloro-6-nitroaniline
• Synonyms: 2-Chloro-6-nitroaniline; 2-Amino-3-chloronitrobenzene; 2-Chloro-6-nitroaniline 97%

Database IDs

• CAS Number: 769-11-9
• MDL Number: MFCD00179568
• PubChem SID: 162033250
• PubChem CID: 69855

CALCULATED PROPERTIES

• Acid pKa: 13.591603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3383486
• LogD (pH = 7.4): 2.3383484
• Log P: 2.3383486
• Molar Refractivity: 41.8837 cm^3
• Polarizability: 15.317339 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.537

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%