6-chloro-2-(methylamino)-3-nitrobenzonitrile

• ChemBase ID: 45115
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c1([N+](=O)[O-])c(c(C#N)c(cc1)Cl)NC
• Canonical SMILES: CNc1c(ccc(c1C#N)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClN3O2/c1-11-8-5(4-10)6(9)2-3-7(8)12(13)14/h2-3,11H,1H3
• InChIKey: MFDSRVMMEBXMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(methylamino)-3-nitrobenzonitrile
• IUPAC Traditional name: 6-chloro-2-(methylamino)-3-nitrobenzonitrile
• Synonyms: 6-Chloro-2-(methylamino)-3-nitrobenzenecarbonitrile

Database IDs

• CAS Number: 333458-39-2
• MDL Number: MFCD09835343
• PubChem SID: 162049878
• PubChem CID: 11218089

CALCULATED PROPERTIES

• Acid pKa: 13.104067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.496149
• LogD (pH = 7.4): 2.496148
• Log P: 2.496149
• Molar Refractivity: 54.1029 cm^3
• Polarizability: 19.01738 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 168 °C; 165-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%