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

• ChemBase ID: 283182
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: c1(cc(N)ccc1NC)Cl
• Canonical SMILES: CNc1ccc(cc1Cl)N
• InChI: InChI=1S/C7H9ClN2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,10H,9H2,1H3
• InChIKey: XCGOCWBIFFICFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-N-methylbenzene-1,4-diamine
• IUPAC Traditional name: 2-chloro-1-N-methylbenzene-1,4-diamine
• Synonyms: 2-chloro-1-N-methylbenzene-1,4-diamine

Database IDs

• MDL Number: MFCD10692034
• PubChem SID: 180668713
• PubChem CID: 19048352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8918027
• LogD (pH = 7.4): 1.2149628
• Log P: 1.2211426
• Molar Refractivity: 45.757 cm^3
• Polarizability: 16.319117 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.513

Product Information

• Purity: 95%