2-(chloromethyl)-5-methylthiophene

• ChemBase ID: 804921
• Molecular Formular: C6H7ClS
• Molecular Mass: 146.63778
• Monoisotopic Mass: 145.9956989
• SMILES: s1c(ccc1C)CCl
• Canonical SMILES: Cc1ccc(s1)CCl
• InChI: InChI=1S/C6H7ClS/c1-5-2-3-6(4-7)8-5/h2-3H,4H2,1H3
• InChIKey: NGRMSGQTJBVIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methylthiophene
• IUPAC Traditional name: 2-(chloromethyl)-5-methylthiophene
• Synonyms: 2-(CHLOROMETHYL)-5-METHYLTHIOPHENE

Database IDs

• CAS Number: 34776-73-3

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.11923
• LogD (pH = 7.4): 3.11923
• Log P: 3.11923
• Molar Refractivity: 37.8711 cm^3
• Polarizability: 14.419535 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%