2-[(4-bromophenyl)methyl]thiophene

• ChemBase ID: 77934
• Molecular Formular: C11H9BrS
• Molecular Mass: 253.15816
• Monoisotopic Mass: 251.96083329
• SMILES: Brc1ccc(cc1)Cc1cccs1
• Canonical SMILES: Brc1ccc(cc1)Cc1cccs1
• InChI: InChI=1S/C11H9BrS/c12-10-5-3-9(4-6-10)8-11-2-1-7-13-11/h1-7H,8H2
• InChIKey: GGYCIKURJBHUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methyl]thiophene
• IUPAC Traditional name: 2-[(4-bromophenyl)methyl]thiophene
• Synonyms: 2-(4-bromobenzyl)thiophene; 2-(4-Bromobenzyl)thiophene 97%

Database IDs

• CAS Number: 118150-25-7
• MDL Number: MFCD11841076
• PubChem SID: 162042775
• PubChem CID: 15322628

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.746674
• LogD (pH = 7.4): 4.746674
• Log P: 4.746674
• Molar Refractivity: 60.4619 cm^3
• Polarizability: 23.065226 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold/Light Sensitive

Product Information

• Purity: 97%