3,4-dichloro-N-(propan-2-yl)aniline

• ChemBase ID: 267062
• Molecular Formular: C9H11Cl2N
• Molecular Mass: 204.09634
• Monoisotopic Mass: 203.02685472
• SMILES: c1(cc(NC(C)C)ccc1Cl)Cl
• Canonical SMILES: CC(Nc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C9H11Cl2N/c1-6(2)12-7-3-4-8(10)9(11)5-7/h3-6,12H,1-2H3
• InChIKey: APRDBMFEPXNCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-(propan-2-yl)aniline
• IUPAC Traditional name: 3,4-dichloro-N-isopropylaniline
• Synonyms: 3,4-dichloro-N-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD11143457
• PubChem SID: 164322972
• PubChem CID: 13803017

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.395156
• LogD (pH = 7.4): 3.4270737
• Log P: 3.4274962
• Molar Refractivity: 55.0288 cm^3
• Polarizability: 20.752073 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.193

Product Information

• Purity: 95%