4-(chloromethyl)-1,3-thiazole

• ChemBase ID: 308881
• Molecular Formular: C4H4ClNS
• Molecular Mass: 133.59926
• Monoisotopic Mass: 132.97529781
• SMILES: n1c(csc1)CCl
• Canonical SMILES: ClCc1cscn1
• InChI: InChI=1S/C4H4ClNS/c5-1-4-2-7-3-6-4/h2-3H,1H2
• InChIKey: QKWSLYINUYKIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-1,3-thiazole
• Synonyms: 4-(chloromethyl)-1,3-thiazole

Database IDs

• CAS Number: 3364-76-9
• MDL Number: MFCD00623588

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.300609
• LogD (pH = 7.4): 1.3007507
• Log P: 1.3007525
• Molar Refractivity: 30.6111 cm^3
• Polarizability: 11.847321 Å^3
• Polar Surface Area: 12.89 Å^2