3-[3-(bromomethyl)phenyl]thiophene

• ChemBase ID: 92840
• Molecular Formular: C11H9BrS
• Molecular Mass: 253.15816
• Monoisotopic Mass: 251.96083329
• SMILES: s1cc(c2cccc(c2)CBr)cc1
• Canonical SMILES: BrCc1cccc(c1)c1cscc1
• InChI: InChI=1S/C11H9BrS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-6,8H,7H2
• InChIKey: VCKUVGQHVFDLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(bromomethyl)phenyl]thiophene
• IUPAC Traditional name: 3-[3-(bromomethyl)phenyl]thiophene
• Synonyms: 3-(Thien-3-yl)benzyl bromide; 1-(Bromomethyl)-3-(thien-3-yl)benzene; 3-[3-(Bromomethyl)phenyl]thiophene 97%

Database IDs

• CAS Number: 89929-85-1
• MDL Number: MFCD08435892
• PubChem SID: 162079538
• PubChem CID: 13245926

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: 24.333113 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69.5-70.5°C

Safety Information

• Storage Warning: Corrosive