3-chloro-2-nitroaniline

• ChemBase ID: 67477
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: Nc1c(c(ccc1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)cccc1Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,8H2
• InChIKey: YADOEPHJIBKBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-nitroaniline
• IUPAC Traditional name: 3-chloro-2-nitroaniline
• Synonyms: 3-Chloro-2-nitroaniline; 2-Amino-6-chloronitrobenzene; 1-Amino-3-chloro-2-nitrobenzene; 3-Chloro-2-nitroaniline 98%; 3-Chloro-2-nitro-phenylamine

Database IDs

• CAS Number: 59483-54-4
• MDL Number: MFCD01317803
• PubChem SID: 162033212
• PubChem CID: 101068

CALCULATED PROPERTIES

• Acid pKa: 14.640103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3383482
• LogD (pH = 7.4): 2.3383486
• Log P: 2.3383486
• Molar Refractivity: 41.8837 cm^3
• Polarizability: 15.3433 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%