4-(chloromethyl)-2-(3-methylphenyl)-1,3-thiazole

• ChemBase ID: 26951
• Molecular Formular: C11H10ClNS
• Molecular Mass: 223.7218
• Monoisotopic Mass: 223.02224801
• SMILES: n1c(scc1CCl)c1cc(ccc1)C
• Canonical SMILES: ClCc1csc(n1)c1cccc(c1)C
• InChI: InChI=1S/C11H10ClNS/c1-8-3-2-4-9(5-8)11-13-10(6-12)7-14-11/h2-5,7H,6H2,1H3
• InChIKey: QDKKLPBRPGKNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(3-methylphenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(3-methylphenyl)-1,3-thiazole
• Synonyms: 4-(Chloromethyl)-2-(3-methylphenyl)-1,3-thiazole

Database IDs

• CAS Number: 41963-17-1
• MDL Number: MFCD03423390
• PubChem SID: 160990258
• PubChem CID: 3469090

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8388367
• LogD (pH = 7.4): 3.8389428
• Log P: 3.8389442
• Molar Refractivity: 70.7539 cm^3
• Polarizability: 23.79447 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false