3-Benzyl-2(3H)-benzothiazolone
Basic information
- CAS
22291-74-3- Standard SMILES
O=c1sc2ccccc2n1Cc1ccccc1- InChIKey
RPMOZTXHJDAKOV-UHFFFAOYSA-N- Molecular formula
- C14H11NOS
- Average molar mass
- 241.31 g/mol
- Monoisotopic mass
- 241.05613515
Names & identifiers
- Preferred name
- 3-Benzyl-2(3H)-benzothiazolone
- IUPAC
- 3-benzyl-1,3-benzothiazol-2-one
- English name
- 3-Benzyl-2(3H)-benzothiazolone
- Molecular formula
- C14H11NOS
- Molecular weight
- 241.31
Names & synonyms
22291-74-3RefChem:4979753-Benzyl-2(3H)-benzothiazolone660-215-63-benzyl-1,3-benzothiazol-2(3H)-one3-benzyl-1,3-benzothiazol-2-oneBAS 089772373-benzylbenzo[d]thiazol-2(3H)-oneTimTec1_008033MLS000708599CHEMBL1464352HMS1556N03
Show more names
2(3H)-Benzothiazolone, 3-(phenylmethyl)-
HMS2615I053-benzyl-3-hydrobenzothiazol-2-oneSTK866425AKOS000649131IDI1_033687SMR000289166ST45184184AT-057/42796529
Database identifiers
- CAS
22291-74-3- PubChem CID
- 853901
- ChEMBL
CHEMBL1464352- EC Number
- 660-215-6
- Nikkaji
- J833.580J
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Melting point
- 57 °C · 57 °C
- Boiling point
- 177 · 177-178 °C(Press: 2 Torr)
- Density
- 1.312 · 1.312±0.06 g/cm3(Predicted)
- pka
- -1.29 · -1.29±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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