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

• ChemBase ID: 47606
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: c1(N(CC)CC)c(N)cccc1Cl
• Canonical SMILES: CCN(c1c(N)cccc1Cl)CC
• InChI: InChI=1S/C10H15ClN2/c1-3-13(4-2)10-8(11)6-5-7-9(10)12/h5-7H,3-4,12H2,1-2H3
• InChIKey: FPHDPCSPKJQTGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-N,1-N-diethylbenzene-1,2-diamine
• IUPAC Traditional name: 6-chloro-1-N,1-N-diethylbenzene-1,2-diamine
• Synonyms: 3-Chloro-N~2~,N~2~-diethyl-1,2-benzenediamine; (2-amino-6-chlorophenyl)diethylamine

Database IDs

• CAS Number: 926232-19-1
• MDL Number: MFCD09047245
• PubChem SID: 162052369
• PubChem CID: 16774840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5661936
• LogD (pH = 7.4): 2.5699759
• Log P: 2.5700243
• Molar Refractivity: 59.489 cm^3
• Polarizability: 21.839178 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false