2-{[4-(bromomethyl)phenyl]methyl}thiophene

• ChemBase ID: 101521
• Molecular Formular: C12H11BrS
• Molecular Mass: 267.18474
• Monoisotopic Mass: 265.97648335
• SMILES: s1c(ccc1)Cc1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)Cc1cccs1
• InChI: InChI=1S/C12H11BrS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7H,8-9H2
• InChIKey: HYXPFBKVWGXSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(bromomethyl)phenyl]methyl}thiophene
• IUPAC Traditional name: 2-{[4-(bromomethyl)phenyl]methyl}thiophene
• Synonyms: 2-[4-(bromomethyl)benzyl]thiophene

Database IDs

• CAS Number: 1007847-74-6
• MDL Number: MFCD13151981
• PubChem SID: 162088887
• PubChem CID: 45594298

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7506585
• LogD (pH = 7.4): 4.7506585
• Log P: 4.7506585
• Molar Refractivity: 65.6895 cm^3
• Polarizability: 24.795565 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%