1-(2,4-dichlorophenyl)ethan-1-amine

• ChemBase ID: 26795
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: c1(c(cc(cc1)Cl)Cl)C(N)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(N)C
• InChI: InChI=1S/C8H9Cl2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3
• InChIKey: OUVZHZAOWDHBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)ethanamine
• Synonyms: 1-(2,4-Dichlorophenyl)ethanamine; 1-(2,4-Dichlorophenyl)ethylamine

Database IDs

• CAS Number: 89981-75-9
• MDL Number: MFCD05215236
• PubChem SID: 160990102
• PubChem CID: 2771858

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2525599
• LogD (pH = 7.4): 0.7698561
• Log P: 2.7236786
• Molar Refractivity: 48.5598 cm^3
• Polarizability: 19.275352 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.829

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%