4-chloro-2-nitro(2H3)aniline

• ChemBase ID: 164463
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1cc(cc(c1N)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
• InChIKey: PBGKNXWGYQPUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitro(^2H₃)aniline
• IUPAC Traditional name: 4-chloro-2-nitro(^2H₃)aniline
• Synonyms: 4-Chloro-2-nitrobenzenamine-d3; (4-Chloro-2-nitrophenyl)amine-d3; 2-Nitro-4-chloroaniline-d3; p-Chloro-o-nitroaniline-d3; NSC 3546-d3; PCON-d3; PCONA-d3; 4-Chloro-2-nitroaniline-d3

Database IDs

• PubChem SID: 162258598
• PubChem CID: 46780990

CALCULATED PROPERTIES

• Acid pKa: 15.39218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3383486
• LogD (pH = 7.4): 2.3383486
• Log P: 2.3383486
• Molar Refractivity: 42.8879 cm^3
• Polarizability: 15.309558 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C369557

A labelled nitro-aromatic amine with mutagenicity and carcinogenicity activity.

REFERENCES

• Radomski, J., et al.: Cancer Res., 40, 3537 (1980)
• Ashby, J., et al.: Mut. Res., 116, 271 (1980)
• Turesky, R., et al.: Chem. Res. Toxicol., 16, 1162 (1980)