(1R)-1-(2,5-dichlorophenyl)ethan-1-amine

• ChemBase ID: 280611
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: c1(c(ccc(c1)Cl)Cl)[C@H](N)C
• Canonical SMILES: Clc1ccc(c(c1)[C@H](N)C)Cl
• InChI: InChI=1S/C8H9Cl2N/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5H,11H2,1H3/t5-/m1/s1
• InChIKey: IVVIPUWVXFLYSU-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(2,5-dichlorophenyl)ethan-1-amine
• IUPAC Traditional name: (1R)-1-(2,5-dichlorophenyl)ethanamine
• Synonyms: (1R)-1-(2,5-dichlorophenyl)ethanamine

Database IDs

• MDL Number: MFCD06762051
• PubChem SID: 180666142
• PubChem CID: 40465548

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.24413697
• LogD (pH = 7.4): 0.82848686
• Log P: 2.7236786
• Molar Refractivity: 48.5598 cm^3
• Polarizability: 19.270348 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

Product Information

• Purity: 95%