Basic information
- CAS
331460-91-4- Standard SMILES
O=C(/C=C/c1cccs1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1- InChIKey
MNYBODJFHXUZJZ-FMIVXFBMSA-N- Molecular formula
- C19H13ClO4S2
- Average molar mass
- 404.9 g/mol
- Monoisotopic mass
- 403.9943789
Names & identifiers
- Preferred name
- 4-[3-(2-Thienyl)acryloyl]phenyl 4-chlorobenzenesulfonate
- IUPAC
- [4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
- English name
- 4-[3-(2-Thienyl)acryloyl]phenyl 4-chlorobenzenesulfonate
- Molecular formula
- C19H13ClO4S2
- Molecular weight
- 404.89
Names & synonyms
331460-91-44-[3-(2-thienyl)acryloyl]phenyl 4-chlorobenzenesulfonate[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 4-chlorobenzenesulfonate4-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]phenyl 4-chlorobenzene-1-sulfonateAKOS005107212JS-05274-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]phenyl4-chlorobenzene-1-sulfonate4-CHLORO-BENZENESULFONIC ACID 4-(3-THIOPHEN-2-YL-ACRYLOYL)-PHENYL ESTERBenzenesulfonic acid, 4-chloro-, 4-[1-oxo-3-(2-thienyl)-2-propen-1-yl]phenyl ester
Database identifiers
- CAS
331460-91-4- PubChem CID
- 6019151
- EC Number
- 150-977-3
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 598
Physicochemical properties
- Boiling point
- 589.19 · 589.190±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.421 · 1.421±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Chemistry & industry
Suppliers4 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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