1-(5-chlorothiophen-2-yl)ethan-1-amine

• ChemBase ID: 24556
• Molecular Formular: C6H8ClNS
• Molecular Mass: 161.65242
• Monoisotopic Mass: 161.00659794
• SMILES: s1c(ccc1Cl)C(N)C
• Canonical SMILES: CC(c1ccc(s1)Cl)N
• InChI: InChI=1S/C6H8ClNS/c1-4(8)5-2-3-6(7)9-5/h2-4H,8H2,1H3
• InChIKey: POVBCAPIAGIBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophen-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-chlorothiophen-2-yl)ethanamine
• Synonyms: 1-(5-Chlorothien-2-yl)ethanamine

Database IDs

• CAS Number: 214759-44-1
• MDL Number: MFCD05215241
• PubChem SID: 160987863
• PubChem CID: 4376996

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6795767
• LogD (pH = 7.4): 0.6974438
• Log P: 2.1985114
• Molar Refractivity: 39.8048 cm^3
• Polarizability: 16.126003 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.804

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%