2-Prop-2-enylsulfonyl-1,3-benzothiazole
Basic information
- CAS
156701-45-0- Standard SMILES
C=CCS(=O)(=O)c1nc2ccccc2s1- InChIKey
LLETVIRFTRIQGN-UHFFFAOYSA-N- Molecular formula
- C10H9NO2S2
- Average molar mass
- 239.3 g/mol
- Monoisotopic mass
- 239.00747088
Names & identifiers
- Preferred name
- 2-Prop-2-enylsulfonyl-1,3-benzothiazole
- IUPAC
- 2-prop-2-enylsulfonyl-1,3-benzothiazole
- English name
- 2-prop-2-enylsulfonyl-1,3-benzothiazole
- Molecular formula
- C10H9NO2S2
- Molecular weight
- 239.31
Names & synonyms
2-prop-2-enylsulfonyl-1,3-benzothiazole2-(allylsulfonyl)-1,3-benzothiazole2-(Allylsulfonyl)benzothiazoleMLS0005341322-(Prop-2-ene-1-sulfonyl)-benzothiazoleCambridge id 66868262-(prop-2-en-1-ylsulfonyl)-1,3-benzothiazoleSCHEMBL6029431CHEMBL1415851HMS1700I19HMS2293M15STK230054
Show more names
Benzothiazole, 2-(2-propen-1-ylsulfonyl)-
AKOS000639849156701-45-0SMR000141569ST50271344AG-803/12478034SR-01000499546SR-01000499546-1
Database identifiers
- CAS
156701-45-0- PubChem CID
- 701066
- ChEMBL
CHEMBL1415851- EC Number
- 152-989-4
- Nikkaji
- J2.975.842E
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 83.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Melting point
- 58 · 58-60 °C
- Boiling point
- 387 · 387.0±35.0 °C(Predicted)
- Density
- 1.358 · 1.358±0.06 g/cm3(Predicted)
- pka
- -2.5 · -2.50±0.10(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, P280, P305+P351+P338, and P337+P317 (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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…