3-(chloromethyl)-2,5-dimethylthiophene

• ChemBase ID: 264005
• Molecular Formular: C7H9ClS
• Molecular Mass: 160.66436
• Monoisotopic Mass: 160.01134897
• SMILES: c1(c(sc(c1)C)C)CCl
• Canonical SMILES: ClCc1cc(sc1C)C
• InChI: InChI=1S/C7H9ClS/c1-5-3-7(4-8)6(2)9-5/h3H,4H2,1-2H3
• InChIKey: KTESLEPUDPKBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-2,5-dimethylthiophene
• IUPAC Traditional name: 3-(chloromethyl)-2,5-dimethylthiophene
• Synonyms: 3-(chloromethyl)-2,5-dimethylthiophene

Database IDs

• MDL Number: MFCD11190949
• PubChem SID: 164319915
• PubChem CID: 12875261

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6326516
• LogD (pH = 7.4): 3.6326516
• Log P: 3.6326516
• Molar Refractivity: 43.1433 cm^3
• Polarizability: 16.171509 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.298

Product Information

• Purity: 95%