Basic information
- CAS
29182-42-1- Standard SMILES
CCOC(=O)Cc1nc2ccccc2s1- InChIKey
VYMJUZXFYAREJY-UHFFFAOYSA-N- Molecular formula
- C11H11NO2S
- Average molar mass
- 221.28 g/mol
- Monoisotopic mass
- 221.05104977
Names & identifiers
- Preferred name
- Benzothiazol-2-YL-acetic acid ethyl ester
- IUPAC
- ethyl 2-(1,3-benzothiazol-2-yl)acetate
- English name
- 2-(2-Benzothiazolyl)acetic acid ethyl ester
- Molecular formula
- C11H11NO2S
- Molecular weight
- 221.28
Names & synonyms
Benzothiazol-2-yl-acetic acid ethyl esterRefChem:566269674-573-629182-42-1ethyl 2-(benzo[d]thiazol-2-yl)acetateethyl 2-(1,3-benzothiazol-2-yl)acetateEthyl 2-(2-Benzothiazolyl)acetate2-BENZOTHIAZOLEACETIC ACID, ETHYL ESTER2-(2-Benzothiazolyl)acetic Acid Ethyl EsterMFCD00546397ETHYL 1,3-BENZOTHIAZOL-2-YLACETATEethylbenzothiazole-2-acetate
Show more names
NSC 621357Ethyl benzAKOS BBS-000073332-(benzo[d]thiazoLETHYL BENZOTHIAZOLYLACETATE
Ethyl 2-Benzothiazoleacetate2-Benzothiazoleacetic Acid Ethyl EsterAB06434AS-19796EN300-60887Ethyl 2-(benzothiazol-2-yl) acetateethyl 2-benzothiazol-2-ylacetateethyl 2-(benzothiazol-2-yl)acetate
Database identifiers
- CAS
29182-42-1- PubChem CID
- 359796
- DTXSID
DTXSID30326902- ChEMBL
CHEMBL2006177
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Boiling point
- 145 °C · 145 °C / 1.5mmHg
- Density
- 1.26 · 1.260±0.06 g/cm3(Predicted)
- refractive index
- 1.58 · 1.58
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 0.72 · 0.72±0.10(Predicted)
- Appearance
- White to light yellow Solid
- InChI
- InChI=1S/C11H11NO2S/c1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h3-6H,2,7H2,1H3
- InChIKey
- VYMJUZXFYAREJY-UHFFFAOYSA-N
- SMILES
- S1C2=CC=CC=C2N=C1CC(OCC)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
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 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesEthyl 2-(benzo[d]thiazol-2-yl)acetate is a useful research chemical.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers93 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Related reactions
4 records
Compound notes
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