2-(2,3-dichlorophenyl)ethan-1-amine

• ChemBase ID: 293829
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: Clc1c(CCN)cccc1Cl
• Canonical SMILES: NCCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C8H9Cl2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4-5,11H2
• InChIKey: WWRLSNWKOZHYIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dichlorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,3-dichlorophenyl)ethanamine
• Synonyms: (2,3-Dichlorobenzyl)methylamine

Database IDs

• CAS Number: 731827-07-9
• MDL Number: MFCD04632069
• PubChem SID: 180679360
• PubChem CID: 2734758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.40766793
• LogD (pH = 7.4): 0.3815586
• Log P: 2.5957649
• Molar Refractivity: 48.896 cm^3
• Polarizability: 19.227419 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%