3-(chloromethyl)thiophene

• ChemBase ID: 91126
• Molecular Formular: C5H5ClS
• Molecular Mass: 132.6112
• Monoisotopic Mass: 131.98004884
• SMILES: s1ccc(c1)CCl
• Canonical SMILES: ClCc1cscc1
• InChI: InChI=1S/C5H5ClS/c6-3-5-1-2-7-4-5/h1-2,4H,3H2
• InChIKey: KKWWFYAKOFXBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)thiophene
• IUPAC Traditional name: 3-(chloromethyl)thiophene
• Synonyms: (Thien-3-yl)methyl chloride; 3-(Chloromethyl)thiophene; 3-Chloromethyl-thiophene

Database IDs

• CAS Number: 2746-23-8
• MDL Number: MFCD08445657
• PubChem SID: 162077830
• PubChem CID: 12487462

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3409297
• LogD (pH = 7.4): 2.3409297
• Log P: 2.3409297
• Molar Refractivity: 33.0307 cm^3
• Polarizability: 12.664002 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75°C/14mm

Safety Information

• Storage Warning: Harmful/Keep Cold/Store under Argon

Product Information

• Purity: 96%