2-[4-(bromomethyl)phenyl]thiophene

• ChemBase ID: 101097
• Molecular Formular: C11H9BrS
• Molecular Mass: 253.15816
• Monoisotopic Mass: 251.96083329
• SMILES: c1(sccc1)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1cccs1
• InChI: InChI=1S/C11H9BrS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8H2
• InChIKey: ZHUUJVAVOVMLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81443-46-1
• MDL Number: MFCD06659060
• PubChem SID: 162087031
• PubChem CID: 2795253

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1703568
• LogD (pH = 7.4): 4.1703568
• Log P: 4.1703568
• Molar Refractivity: 60.9345 cm^3
• Polarizability: 24.338638 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%