1-(3-chlorophenyl)ethan-1-amine

• ChemBase ID: 26850
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: c1(cc(Cl)ccc1)C(N)C
• Canonical SMILES: Clc1cccc(c1)C(N)C
• InChI: InChI=1S/C8H10ClN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3
• InChIKey: DQEYVZASLGNODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3-chlorophenyl)ethanamine
• Synonyms: 4-(4-Chlorophenyl)cyclohex-3-ene-1-one Ethylene Ketal; 8-(4-Chlorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene; 1-(3-Chlorophenyl)-1-ethanamine; 1-(3-Chlorophenyl)ethanamine; 3-Chloro-α-methylbenzenemethanamine; m-Chloro-α-methylbenzylamine; 1-(3-Chlorophenyl)ethylamine; 1-(3-Chlorophenyl)ethanamine

Database IDs

• CAS Number: 24358-43-8; 126991-60-4
• MDL Number: MFCD05215231
• PubChem SID: 160990157
• PubChem CID: 5006170

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.878419
• LogD (pH = 7.4): -0.030464618
• Log P: 2.119634
• Molar Refractivity: 43.755 cm^3
• Polarizability: 17.395363 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Solid
• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.116

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - C378050

1-(3-Chlorophenyl)ethylamine is a chlorinated arylamine used in the preparation of anticonvulsants.

REFERENCES

• Ho, B. et al.: Eur. J. Med. Chem., 36, 265 (2001)