2-chloro-3-(chloromethyl)thiophene

• ChemBase ID: 53197
• Molecular Formular: C5H4Cl2S
• Molecular Mass: 167.05626
• Monoisotopic Mass: 165.94107649
• SMILES: c1(c(ccs1)CCl)Cl
• Canonical SMILES: ClCc1ccsc1Cl
• InChI: InChI=1S/C5H4Cl2S/c6-3-4-1-2-8-5(4)7/h1-2H,3H2
• InChIKey: KTIJEUOEWMDPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)thiophene
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)thiophene
• Synonyms: 2-Chloro-3-(chloromethyl)thiophene

Database IDs

• CAS Number: 109459-94-1
• MDL Number: MFCD07787480
• PubChem SID: 162057960
• PubChem CID: 18615662

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1109705
• LogD (pH = 7.4): 3.1109705
• Log P: 3.1109705
• Molar Refractivity: 36.9954 cm^3
• Polarizability: 14.66541 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%