4-bromo-2-(bromomethyl)-1-benzothiophene

• ChemBase ID: 58883
• Molecular Formular: C9H6Br2S
• Molecular Mass: 306.01694
• Monoisotopic Mass: 303.85569519
• SMILES: c12c(sc(c1)CBr)cccc2Br
• Canonical SMILES: BrCc1sc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C9H6Br2S/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h1-4H,5H2
• InChIKey: FBRWFPLYWOOCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(bromomethyl)-1-benzothiophene
• IUPAC Traditional name: 4-bromo-2-(bromomethyl)-1-benzothiophene
• Synonyms: 4-Bromo-2-(bromomethyl)-1-benzothiophene; 4-Bromo-2-(bromomethyl)-1-benzothiophene; 4-Bromo-2-(bromomethyl)thianaphthene; 4-Bromo-2-(bromomethyl)benzo[b]thiophene

Database IDs

• MDL Number: MFCD19381764
• PubChem SID: 162063646
• PubChem CID: 56773830

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5232
• LogD (pH = 7.4): 4.5232
• Log P: 4.5232
• Molar Refractivity: 59.6554 cm^3
• Polarizability: 23.892525 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Harmful/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%