3-[4-(bromomethyl)phenyl]thiophene

• ChemBase ID: 92612
• Molecular Formular: C11H9BrS
• Molecular Mass: 253.15816
• Monoisotopic Mass: 251.96083329
• SMILES: s1ccc(c1)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1cscc1
• InChI: InChI=1S/C11H9BrS/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-6,8H,7H2
• InChIKey: CCUJJVAQFMGIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(bromomethyl)phenyl]thiophene
• IUPAC Traditional name: 3-[4-(bromomethyl)phenyl]thiophene
• Synonyms: 3-[4-(Bromomethyl)phenyl]thiophene 97%

Database IDs

• CAS Number: 108912-09-0
• MDL Number: MFCD08435895
• PubChem SID: 162079310
• PubChem CID: 13773538

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1736503
• LogD (pH = 7.4): 4.1736503
• Log P: 4.1736503
• Molar Refractivity: 61.1504 cm^3
• Polarizability: 24.332832 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106.5-109.5°C