6-chloro-1-N,1-N-dimethylbenzene-1,2-diamine

• ChemBase ID: 47605
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: c1(N(C)C)c(N)cccc1Cl
• Canonical SMILES: CN(c1c(N)cccc1Cl)C
• InChI: InChI=1S/C8H11ClN2/c1-11(2)8-6(9)4-3-5-7(8)10/h3-5H,10H2,1-2H3
• InChIKey: XLWFQIZMKGILGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
• IUPAC Traditional name: 6-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
• Synonyms: 3-Chloro-N~2~,N~2~-dimethyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD09737976
• PubChem SID: 162052368
• PubChem CID: 16791181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8531324
• LogD (pH = 7.4): 1.856367
• Log P: 1.8564084
• Molar Refractivity: 49.9918 cm^3
• Polarizability: 18.158516 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false