2-[3-(bromomethyl)phenyl]thiophene

• ChemBase ID: 92611
• Molecular Formular: C11H9BrS
• Molecular Mass: 253.15816
• Monoisotopic Mass: 251.96083329
• SMILES: s1cccc1c1cccc(c1)CBr
• Canonical SMILES: BrCc1cccc(c1)c1cccs1
• InChI: InChI=1S/C11H9BrS/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8H2
• InChIKey: JQQDEBDYUAKNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(bromomethyl)phenyl]thiophene
• IUPAC Traditional name: 2-[3-(bromomethyl)phenyl]thiophene
• Synonyms: 2-[3-(bromomethyl)phenyl]thiophene; 2-[3-(Bromomethyl)phenyl]thiophene 97%

Database IDs

• CAS Number: 85553-44-2
• MDL Number: MFCD08435867
• PubChem SID: 162079309
• PubChem CID: 13150400

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: 24.338896 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-58°C

Product Information

• Purity: 97%