Basic information
- CAS
4665-63-8- Standard SMILES
OCCSc1nc2ccccc2s1- InChIKey
PYNOHHMFQYUSDD-UHFFFAOYSA-N- Molecular formula
- C9H9NOS2
- Average molar mass
- 211.3 g/mol
- Monoisotopic mass
- 211.01255591
Overview
reaction product of 2-mercaptobenzothiazole, well-known rubber vulcanization accelerator; structure in first source
Names & identifiers
- Preferred name
- 2-(2-Benzothiazolylthio)ethanol
- IUPAC
- 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol
- English name
- 2-(2-Benzothiazolylthio)ethanol
- Molecular formula
- C9H9NOS2
- Molecular weight
- 211.3
Names & synonyms
4665-63-82-(2-Benzothiazolylthio)ethanol2-(2-Hydroxyethylmercapto)benzothiazoleDTXSID00196896RefChem:453967DTXCID40119387625-976-02-(1,3-Benzothiazol-2-ylsulfanyl)ethanol2-(Benzo[d]thiazol-2-ylthio)ethanol2-(1,3-benzothiazol-2-ylsulfanyl)ethan-1-olBENZOTHIAZOLE, 2-(2-HYDROXYETHYLTHIO)-HMBT
Show more names
2-(2-BENZOTHIAZOLYLTHIOL)ETHANOL2-(Benzothiazole-2-ylthio)ethanol2-(2-Hydroxyethylthio)benzothiazole2-(2-hydroxyethylthio)-benzothiazol2-(2-Benzothiazolylthio)ethanol 95%
2-(Benzo[d]thiazol-2-ylthio)ethan-1-ol2-benzothiazol-2-ylthioethan-1-olEthanol, 2-(2-benzothiazolylthio)-Maybridge3_005653Cambridge id 5108936CBDivE_013692SCHEMBL745752SCHEMBL29395006
Database identifiers
- CAS
4665-63-8- PubChem CID
- 20790
- DTXSID
DTXSID00196896- EC Number
- 625-976-0
- Nikkaji
- J41.951F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 168
Physicochemical properties
- Melting point
- 50 · 50-55 °C(lit.)
- Boiling point
- 378.4 · 378.4±44.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 14.2 · 14.20±0.10(Predicted)
- InChI
- 1S/C9H9NOS2/c11-5-6-12-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2
- InChIKey
- PYNOHHMFQYUSDD-UHFFFAOYSA-N
- SMILES
- OCCSc1nc2ccccc2s1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 4900000 · DL4900000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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, P317, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DL4900000
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Suppliers12 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
重庆卡兰医药有限公司[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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