(E)-[(2-chloro-5-nitrophenyl)methylidene](methyl)amine

• ChemBase ID: 51737
• Molecular Formular: C8H7ClN2O2
• Molecular Mass: 198.60638
• Monoisotopic Mass: 198.01960515
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C=N/C)[O-]
• Canonical SMILES: C/N=C/c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H7ClN2O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9/h2-5H,1H3/b10-5+
• InChIKey: RIMIXPUTYBDXJY-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[(2-chloro-5-nitrophenyl)methylidene](methyl)amine
• IUPAC Traditional name: (E)-[(2-chloro-5-nitrophenyl)methylidene](methyl)amine
• Synonyms: N-[(E)-(2-chloro-5-nitrophenyl)methylidene]methanamine; N-[(E)-(2-Chloro-5-nitrophenyl)methylidene]-methanamine

Database IDs

• CAS Number: 871909-85-2
• MDL Number: MFCD07681942
• PubChem SID: 162056500
• PubChem CID: 8105850

CALCULATED PROPERTIES

• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2794602
• LogD (pH = 7.4): 2.4631882
• Log P: 2.4661145
• Molar Refractivity: 51.7253 cm^3
• Polarizability: 18.540419 Å^3

PROPERTIES

Physical Property

• Melting Point: 75 - 78 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%