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

• ChemBase ID: 257658
• Molecular Formular: C8H12Cl2N2
• Molecular Mass: 207.10028
• Monoisotopic Mass: 206.03775375
• SMILES: c1(N(C)C)c(N)cccc1Cl.Cl
• Canonical SMILES: CN(c1c(N)cccc1Cl)C.Cl
• InChI: InChI=1S/C8H11ClN2.ClH/c1-11(2)8-6(9)4-3-5-7(8)10;/h3-5H,10H2,1-2H3;1H
• InChIKey: YHVKNXBMOGVSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-N,1-N-dimethylbenzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 6-chloro-1-N,1-N-dimethylbenzene-1,2-diamine hydrochloride
• Synonyms: N-(2-amino-6-chlorophenyl)-N,N-dimethylamine hydrochloride

Database IDs

• MDL Number: MFCD11505516
• PubChem SID: 164313568
• PubChem CID: 42941132

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

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.124

Product Information

• Purity: 95%