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

• ChemBase ID: 47631
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: c1(c(ccc(c1)Cl)N(CC)CC)N
• Canonical SMILES: CCN(c1ccc(cc1N)Cl)CC
• InChI: InChI=1S/C10H15ClN2/c1-3-13(4-2)10-6-5-8(11)7-9(10)12/h5-7H,3-4,12H2,1-2H3
• InChIKey: ZAGDLEHRMCBYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-N,1-N-diethylbenzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-1-N,1-N-diethylbenzene-1,2-diamine
• Synonyms: 4-Chloro-N~1~,N~1~-diethyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD08271806
• PubChem SID: 162052394
• PubChem CID: 7064092

CALCULATED PROPERTIES

• Molar Refractivity: 59.489 cm^3
• Polarizability: 21.823528 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5044055
• LogD (pH = 7.4): 2.5691333
• Log P: 2.5700243

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false