4,5-dichloro-1-N-(2-methylpropyl)benzene-1,2-diamine hydrochloride

• ChemBase ID: 75579
• Molecular Formular: C10H15Cl3N2
• Molecular Mass: 269.5985
• Monoisotopic Mass: 268.03008153
• SMILES: N(c1cc(c(cc1N)Cl)Cl)CC(C)C.Cl
• Canonical SMILES: CC(CNc1cc(Cl)c(cc1N)Cl)C.Cl
• InChI: InChI=1S/C10H14Cl2N2.ClH/c1-6(2)5-14-10-4-8(12)7(11)3-9(10)13;/h3-4,6,14H,5,13H2,1-2H3;1H
• InChIKey: AFTKEWSQGGSBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-N-(2-methylpropyl)benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 4,5-dichloro-1-N-(2-methylpropyl)benzene-1,2-diamine hydrochloride
• Synonyms: 4,5-Dichloro-N-isobutylbenzene-1,2-diamine hydrochloride; 4,5-Dichloro-2-(isobutylamino)aniline hydrochloride 98%; 4,5-Dichloro-N1-isobutylbenzene-1,2-diamine hydrochloride

Database IDs

• CAS Number: 957035-41-5
• MDL Number: MFCD09475890
• PubChem SID: 162040497
• PubChem CID: 44118584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.026845
• LogD (pH = 7.4): 3.0689266
• Log P: 3.0694904
• Molar Refractivity: 64.306 cm^3
• Polarizability: 23.731853 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%