(1S)-1-(3,4-dichlorophenyl)ethan-1-amine

• ChemBase ID: 262601
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: c1(cc(ccc1Cl)[C@@H](N)C)Cl
• Canonical SMILES: C[C@@H](c1ccc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C8H9Cl2N/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5H,11H2,1H3/t5-/m0/s1
• InChIKey: UJUFOUVXOUYYRG-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3,4-dichlorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(3,4-dichlorophenyl)ethanamine
• Synonyms: (1S)-1-(3,4-dichlorophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD07772667
• PubChem SID: 164318511
• PubChem CID: 793512

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.27120492
• LogD (pH = 7.4): 0.60761535
• Log P: 2.7236786
• Molar Refractivity: 48.5598 cm^3
• Polarizability: 19.299278 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.709

Product Information

• Purity: 95%