2-(chloromethyl)thiophene

• ChemBase ID: 180027
• Molecular Formular: C5H5ClS
• Molecular Mass: 132.6112
• Monoisotopic Mass: 131.98004884
• SMILES: c1(cccs1)CCl
• Canonical SMILES: ClCc1cccs1
• InChI: InChI=1S/C5H5ClS/c6-4-5-2-1-3-7-5/h1-3H,4H2
• InChIKey: FUOHKPSBGLXIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)thiophene
• IUPAC Traditional name: 2-(chloromethyl)thiophene
• Synonyms: 2-Chloromethylthiophene; 2-(chloromethyl)thiophene

Database IDs

• CAS Number: 765-50-4
• MDL Number: MFCD00797972
• PubChem SID: 164235937
• PubChem CID: 69830

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4733694
• LogD (pH = 7.4): 2.4733694
• Log P: 2.4733694
• Molar Refractivity: 32.8148 cm^3
• Polarizability: 12.666802 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.35

Product Information

• Purity: 95%