[(5-chlorothiophen-2-yl)methyl](methyl)amine

• ChemBase ID: 242955
• Molecular Formular: C6H8ClNS
• Molecular Mass: 161.65242
• Monoisotopic Mass: 161.00659794
• SMILES: s1c(ccc1CNC)Cl
• Canonical SMILES: CNCc1ccc(s1)Cl
• InChI: InChI=1S/C6H8ClNS/c1-8-4-5-2-3-6(7)9-5/h2-3,8H,4H2,1H3
• InChIKey: FSFSUSWOXAUPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorothiophen-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(5-chlorothiophen-2-yl)methyl](methyl)amine
• Synonyms: N-[(5-chlorothien-2-yl)methyl]-N-methylamine

Database IDs

• CAS Number: 70696-37-6
• MDL Number: MFCD06373943
• PubChem SID: 164298865
• PubChem CID: 2564750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7931403
• LogD (pH = 7.4): 0.72111386
• Log P: 2.2145166
• Molar Refractivity: 40.1606 cm^3
• Polarizability: 16.12604 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%