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

• ChemBase ID: 26948
• Molecular Formular: C10H8ClNS
• Molecular Mass: 209.69522
• Monoisotopic Mass: 209.00659794
• SMILES: n1c(scc1CCl)c1ccccc1
• Canonical SMILES: ClCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C10H8ClNS/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: SVEGSFSFMLCNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4771-31-7
• MDL Number: MFCD00723503
• PubChem SID: 160990255
• PubChem CID: 236969

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3254151
• LogD (pH = 7.4): 3.3255215
• Log P: 3.325523
• Molar Refractivity: 65.7127 cm^3
• Polarizability: 22.03096 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C
• Partition Coefficient: 2.858

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%