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

• ChemBase ID: 47736
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: c1(c(ccc(c1)N)N(C)C)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)N(C)C
• InChI: InChI=1S/C8H11ClN2/c1-11(2)8-4-3-6(10)5-7(8)9/h3-5H,10H2,1-2H3
• InChIKey: AMQHNJUMJKWREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
• IUPAC Traditional name: 2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
• Synonyms: 2-Chloro-N~1~,N~1~-dimethyl-1,4-benzenediamine; 2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine; (4-amino-2-chlorophenyl)dimethylamine

Database IDs

• CAS Number: 6085-59-2
• MDL Number: MFCD09260796
• PubChem SID: 162052499
• PubChem CID: 80180

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7012922
• LogD (pH = 7.4): 1.8540622
• Log P: 1.8564084
• Molar Refractivity: 49.9918 cm^3
• Polarizability: 18.157337 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 73°C
• Hydrophobicity(logP): 2.124

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%