[(3,4-dichlorophenyl)methyl](ethyl)amine hydrochloride

• ChemBase ID: 261477
• Molecular Formular: C9H12Cl3N
• Molecular Mass: 240.55728
• Monoisotopic Mass: 239.00353243
• SMILES: c1(c(ccc(c1)CNCC)Cl)Cl.Cl
• Canonical SMILES: CCNCc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C9H11Cl2N.ClH/c1-2-12-6-7-3-4-8(10)9(11)5-7;/h3-5,12H,2,6H2,1H3;1H
• InChIKey: HASMVVHCPCKYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dichlorophenyl)methyl](ethyl)amine hydrochloride
• IUPAC Traditional name: [(3,4-dichlorophenyl)methyl](ethyl)amine hydrochloride
• Synonyms: [(3,4-dichlorophenyl)methyl](ethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD07110195
• PubChem SID: 164317387
• PubChem CID: 17293895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.06986164
• LogD (pH = 7.4): 1.0583276
• Log P: 3.096492
• Molar Refractivity: 53.6642 cm^3
• Polarizability: 21.136692 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 3.345

Product Information

• Purity: 95%