2-chloro-N-[(4-chlorophenyl)methyl]aniline hydrochloride

• ChemBase ID: 261695
• Molecular Formular: C13H12Cl3N
• Molecular Mass: 288.60008
• Monoisotopic Mass: 287.00353243
• SMILES: N(c1c(Cl)cccc1)Cc1ccc(Cl)cc1.Cl
• Canonical SMILES: Clc1ccc(cc1)CNc1ccccc1Cl.Cl
• InChI: InChI=1S/C13H11Cl2N.ClH/c14-11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)15;/h1-8,16H,9H2;1H
• InChIKey: GDNYSVSRXZLOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-chlorophenyl)methyl]aniline hydrochloride
• IUPAC Traditional name: 2-chloro-N-[(4-chlorophenyl)methyl]aniline hydrochloride
• Synonyms: 2-chloro-N-[(4-chlorophenyl)methyl]aniline hydrochloride

Database IDs

• MDL Number: MFCD12912956
• PubChem SID: 164317605
• PubChem CID: 45791870

CALCULATED PROPERTIES

• Acid pKa: 18.035057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3778224
• LogD (pH = 7.4): 4.3785768
• Log P: 4.3785863
• Molar Refractivity: 70.474 cm^3
• Polarizability: 26.625612 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.817

Product Information

• Purity: 95%