3-(5-Bromo-1-benzothiophen-3-yl)prop-2-enoic acid
Basic information
- CAS
16361-25-4- Standard SMILES
O=C(O)C=Cc1csc2ccc(Br)cc12- InChIKey
HCKQUGKEEHOHTM-UHFFFAOYSA-N- Molecular formula
- C11H7BrO2S
- Average molar mass
- 283.14 g/mol
- Monoisotopic mass
- 281.93501
Names & identifiers
- Preferred name
- 3-(5-Bromo-1-benzothiophen-3-yl)prop-2-enoic acid
- IUPAC
- 3-(5-bromo-1-benzothiophen-3-yl)prop-2-enoic acid
- English name
- 3-(5-bromo-1-benzothien-3-yl)acrylic acid
- Molecular formula
- C11H7BrO2S
- Molecular weight
- 283.14
Names & synonyms
3-(5-Bromobenzo[b]thien-3-yl)-2-propenoic acid16361-25-43-(5-bromo-1-benzothiophen-3-yl)prop-2-enoic acidDTXSID5012501483-(5-bromo-1-benzothien-3-yl)acrylic acid
Database identifiers
- CAS
16361-25-4- PubChem CID
- 821689
- DTXSID
DTXSID501250148
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Boiling point
- 448.739 · 448.739±30.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.718 · 1.718±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.229 · 4.229±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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