4-[4-(bromomethyl)phenyl]-2-methyl-1,3-thiazole

• ChemBase ID: 87974
• Molecular Formular: C11H10BrNS
• Molecular Mass: 268.1728
• Monoisotopic Mass: 266.97173233
• SMILES: n1c(scc1c1ccc(cc1)CBr)C
• Canonical SMILES: BrCc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C11H10BrNS/c1-8-13-11(7-14-8)10-4-2-9(6-12)3-5-10/h2-5,7H,6H2,1H3
• InChIKey: FYODTWHDVIEQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(bromomethyl)phenyl]-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-[4-(bromomethyl)phenyl]-2-methyl-1,3-thiazole
• Synonyms: 4-[4-(bromomethyl)phenyl]-2-methyl-1,3-thiazole; 4-[4-(Bromomethyl)phenyl]-2-methyl-1,3-thiazole, tech

Database IDs

• CAS Number: 857283-95-5
• MDL Number: MFCD07772835
• PubChem SID: 162075014
• PubChem CID: 7164607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5604455
• LogD (pH = 7.4): 3.5609105
• Log P: 3.5609164
• Molar Refractivity: 63.3217 cm^3
• Polarizability: 25.245472 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76°C

Product Information

• Purity: 95%