Basic information
- CAS
175278-55-4- Standard SMILES
O=C(O)C=Cc1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1- InChIKey
ZGKNZSRLLAQTFL-UHFFFAOYSA-N- Molecular formula
- C15H10BrNO4S
- Average molar mass
- 380.2 g/mol
- Monoisotopic mass
- 378.95139
Names & identifiers
- Preferred name
- 3-{4-[(4-Bromophenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
- IUPAC
- 3-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
- English name
- 3-[4-[(4-Bromophenyl)thio]-3-nitrophenyl]acrylic acid
- Molecular formula
- C15H10BrNO4S
- Molecular weight
- 380.21
Names & synonyms
175278-55-43-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid3-{4-[(4-bromophenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid2-Propenoic acid, 3-[4-[(4-bromophenyl)thio]-3-nitrophenyl]-DTXSID20384298DB-0442143-[4-[(Bromophenyl)thio]-3-nitrophenyl]acrylic acid3-[4-[(4-Bromophenyl)thio]-3-nitrophenyl]acrylic acid
Database identifiers
- CAS
175278-55-4- PubChem CID
- 2801640
- DTXSID
DTXSID20384298
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Boiling point
- 540.4 · 540.4±50.0 °C(Predicted)
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- pka
- 4.05 · 4.05±0.10(Predicted)
Chemistry & industry
Suppliers7 total
Ryan Scientific, Inc.[email protected]
MAYBR-INT—
深圳爱拓化学有限公司0755- 33239182 · [email protected]
APOLLO-NMR[email protected]
MOLEKULA[email protected]
Service Chemical Inc.[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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