Basic information
- CAS
1059698-08-6- Standard SMILES
C[C@@H](O)c1nc2ccccc2s1- InChIKey
AVXZTUFERFFNCR-ZCFIWIBFSA-N- Molecular formula
- C9H9NOS
- Average molar mass
- 179.24 g/mol
- Monoisotopic mass
- 179.04048508
Names & identifiers
- Preferred name
- (1R)-1-(1,3-benzothiazol-2-yl)ethan-1-ol
- IUPAC
- (1R)-1-(1,3-benzothiazol-2-yl)ethanol
- English name
- (1R)-1-(1,3-Benzothiazol-2-yl)ethan-1-ol
- Molecular formula
- C9H9NOS
- Molecular weight
- 179.24
Names & synonyms
(1R)-1-(1,3-benzothiazol-2-yl)ethan-1-ol1059698-08-6RefChem:392789971-703-6(1r)-1-(1,3-benzothiazol-2-yl)ethanolSCHEMBL12085830AKOS012670088CS-0260695EN300-75621Z11276707512-Benzothiazolemethanol, α-methyl-, (αR)-
Database identifiers
- CAS
1059698-08-6- PubChem CID
- 786646
- EC Number
- 971-703-6
- Nikkaji
- J2.628.898C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 61.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Boiling point
- 294.8 · 294.8±23.0 °C(Predicted)
- Density
- 1.305 · 1.305±0.06 g/cm3(Predicted)
- pka
- 12.73 · 12.73±0.20(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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers2 total
Toronto Research Chemicals Inc.[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…