2-chlorobenzene-1,4-diamine

• ChemBase ID: 294261
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: Nc1ccc(N)cc1Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)N
• InChI: InChI=1S/C6H7ClN2/c7-5-3-4(8)1-2-6(5)9/h1-3H,8-9H2
• InChIKey: MGLZGLAFFOMWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1,4-diamine
• IUPAC Traditional name: 2-chlorobenzene-1,4-diamine
• Synonyms: 2-Chlorobenzene-1,4-diamine

Database IDs

• CAS Number: 615-66-7
• MDL Number: MFCD00128931
• PubChem SID: 180679792
• PubChem CID: 11998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7435269
• LogD (pH = 7.4): 0.91670954
• Log P: 0.9194386
• Molar Refractivity: 40.2636 cm^3
• Polarizability: 14.48276 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%