4-chloro-N-(propan-2-yl)aniline hydrochloride

• ChemBase ID: 267600
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: N(c1ccc(Cl)cc1)C(C)C.Cl
• Canonical SMILES: CC(Nc1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c1-7(2)11-9-5-3-8(10)4-6-9;/h3-7,11H,1-2H3;1H
• InChIKey: FMFBRFMCEFZIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(propan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-chloro-N-isopropylaniline hydrochloride
• Synonyms: 4-chloro-N-(propan-2-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD16547590
• PubChem SID: 164323510
• PubChem CID: 18349750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7534342
• LogD (pH = 7.4): 2.8224957
• Log P: 2.8234515
• Molar Refractivity: 50.224 cm^3
• Polarizability: 18.840778 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.494

Product Information

• Purity: 95%