(2,3-dichloro-6-nitrophenyl)methanamine

• ChemBase ID: 167096
• Molecular Formular: C7H6Cl2N2O2
• Molecular Mass: 221.04074
• Monoisotopic Mass: 219.9806328
• SMILES: c1cc(c(c(c1[N+](=O)[O-])CN)Cl)Cl
• Canonical SMILES: NCc1c(ccc(c1Cl)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6Cl2N2O2/c8-5-1-2-6(11(12)13)4(3-10)7(5)9/h1-2H,3,10H2
• InChIKey: NVQPKDBOSKBIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dichloro-6-nitrophenyl)methanamine
• IUPAC Traditional name: (2,3-dichloro-6-nitrophenyl)methanamine
• Synonyms: 2,3-Dichloro-6-nitro-benzenemethanamine; 2,3-Dichloro-6-nitrobenzylamine

Database IDs

• CAS Number: 70380-49-3
• PubChem SID: 162261229
• PubChem CID: 15524239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4870685
• LogD (pH = 7.4): 1.0854851
• Log P: 2.2470877
• Molar Refractivity: 51.4657 cm^3
• Polarizability: 19.476019 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D435630

Intermediate in the preparation of Anagrelide.