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

• ChemBase ID: 18796
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: c1(cc(ccc1Cl)C(N)C)Cl
• Canonical SMILES: CC(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
• InChIKey: UJUFOUVXOUYYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)ethanamine
• Synonyms: 1-(3,4-Dichloro-phenyl)-ethylamine; 1-(3,4-dichlorophenyl)ethanamine

Database IDs

• CAS Number: 74877-07-9
• MDL Number: MFCD01123279
• PubChem SID: 160982103
• PubChem CID: 3159242

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

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.709

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%