3-Bromo-2-(tert-butyl)-5-methylthiophene
Basic information
- CAS
36880-45-2- Standard SMILES
Cc1cc(Br)c(C(C)(C)C)s1- InChIKey
XWGKJFMNZDKARP-UHFFFAOYSA-N- Molecular formula
- C9H13BrS
- Average molar mass
- 233.17 g/mol
- Monoisotopic mass
- 231.99213
Names & identifiers
- Preferred name
- 3-Bromo-2-(tert-butyl)-5-methylthiophene
- IUPAC
- 3-bromo-2-tert-butyl-5-methylthiophene
- English name
- 3-bromo-2-(tert-butyl)-5-methylthiophene(WXC08252)
- Molecular formula
- C9H13BrS
- Molecular weight
- 233.17
Names & synonyms
3-Bromo-2-(tert-butyl)-5-methylthiophene36880-45-23-bromo-2-tert-butyl-5-methylthiopheneMFCD316525292-t-butyl-5-methyl-3-bromothiopheneAKOS0376459093-bromo-2-tert-butyl-5-methyl-thiopheneAS-64740W16020Thiophene, 3-bromo-2-(1,1-dimethylethyl)-5-methyl-3-bromo-2-(tert-butyl)-5-methylthiophene(WXC08252)
Database identifiers
- CAS
36880-45-2- PubChem CID
- 12278341
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- Boiling point
- 235.8 · 235.8±35.0 °C(Predicted)
- Density
- 1.309 · 1.309±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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