1-N-benzyl-4-chlorobenzene-1,2-diamine

• ChemBase ID: 230779
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: c1(cc(ccc1NCc1ccccc1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)NCc1ccccc1
• InChI: InChI=1S/C13H13ClN2/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
• InChIKey: XVEGCHXSQSIOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-4-chlorobenzene-1,2-diamine
• IUPAC Traditional name: 1-N-benzyl-4-chlorobenzene-1,2-diamine
• Synonyms: N*1*-Benzyl-4-chloro-benzene-1,2-diamine

Database IDs

• CAS Number: 39235-92-2
• MDL Number: MFCD03965244
• PubChem SID: 164286689
• PubChem CID: 2385942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9358888
• LogD (pH = 7.4): 2.945492
• Log P: 2.9456158
• Molar Refractivity: 70.3696 cm^3
• Polarizability: 25.896025 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%