4-(chloromethyl)-N-methyl-2-nitroaniline

• ChemBase ID: 53723
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: [N+](=O)(c1c(ccc(c1)CCl)NC)[O-]
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])CCl
• InChI: InChI=1S/C8H9ClN2O2/c1-10-7-3-2-6(5-9)4-8(7)11(12)13/h2-4,10H,5H2,1H3
• InChIKey: VYTKQQBCZAWJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-methyl-2-nitroaniline
• IUPAC Traditional name: 4-(chloromethyl)-N-methyl-2-nitroaniline
• Synonyms: 4-(Chloromethyl)-N-methyl-2-nitroaniline

Database IDs

• CAS Number: 130597-56-7
• MDL Number: MFCD18157685
• PubChem SID: 162058486
• PubChem CID: 10976511

CALCULATED PROPERTIES

• Acid pKa: 14.769691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.62325
• LogD (pH = 7.4): 2.6232502
• Log P: 2.6232502
• Molar Refractivity: 53.4434 cm^3
• Polarizability: 18.901047 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%