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

• ChemBase ID: 73886
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: Nc1c(ccc(c1)Cl)NCC
• Canonical SMILES: CCNc1ccc(cc1N)Cl
• InChI: InChI=1S/C8H11ClN2/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,11H,2,10H2,1H3
• InChIKey: BYXHQRLOVDLFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-N-ethylbenzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-1-N-ethylbenzene-1,2-diamine
• Synonyms: 5-Chloro-2-(ethylamino)aniline; 4-chloro-1-N-ethylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD00276994
• PubChem SID: 162038805
• PubChem CID: 112845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5091332
• LogD (pH = 7.4): 1.5770124
• Log P: 1.5779506
• Molar Refractivity: 50.5056 cm^3
• Polarizability: 18.143507 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.042

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%