2-(chloromethyl)-4-methylthiophene

• ChemBase ID: 801584
• Molecular Formular: C6H7ClS
• Molecular Mass: 146.63778
• Monoisotopic Mass: 145.9956989
• SMILES: s1c(cc(c1)C)CCl
• Canonical SMILES: Cc1cc(sc1)CCl
• InChI: InChI=1S/C6H7ClS/c1-5-2-6(3-7)8-4-5/h2,4H,3H2,1H3
• InChIKey: XKMDFUUIIQBBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methylthiophene
• IUPAC Traditional name: 2-(chloromethyl)-4-methylthiophene
• Synonyms: 2-(CHLOROMETHYL)-4-METHYLTHIOPHENE

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9867907
• LogD (pH = 7.4): 2.9867907
• Log P: 2.9867907
• Molar Refractivity: 37.856 cm^3
• Polarizability: 14.416163 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%