Basic information
- CAS
5683-41-0- Standard SMILES
Cc1nc2cc(C)c(C)cc2s1- InChIKey
ZZLZXZFVVOXVRG-UHFFFAOYSA-N- Molecular formula
- C10H11NS
- Average molar mass
- 177.27 g/mol
- Monoisotopic mass
- 177.06122053
Names & identifiers
- Preferred name
- 2,5,6-Trimethylbenzothiazole
- IUPAC
- 2,5,6-trimethyl-1,3-benzothiazole
- English name
- 2,5,6-Trimethylbenzothiazole
- Molecular formula
- C10H11NS
- Molecular weight
- 177.27
Names & synonyms
2,5,6-Trimethylbenzothiazole5683-41-0EINECS 227-148-0DTXSID70205368RefChem:444019DTXCID70127859227-148-02,5,6-Trimethylbenzo[d]thiazole2,5,6-trimethyl-1,3-benzothiazoleMFCD00128832A831195SCHEMBL33272
Show more names
2,5,6-TrimethylbenzthiazoleBenzothiazole, 2,5,6-trimethyl-2,5,6-Trimethylbenzothiazole,99%N-methylacetonitrilium hexafluorophosphate2,5,6-Trimethylbenzothiazole in stock FactoryBenzothiazole, 2,5,6-trimethyl- (6CI,7CI,8CI,9CI)
MLS000517195CHEMBL1339665SCHEMBL30422583ZZLZXZFVVOXVRG-UHFFFAOYSA-ZZLZXZFVVOXVRG-UHFFFAOYSA-NHMS2671O04GEO-02415SBB059102
Database identifiers
- CAS
5683-41-0- PubChem CID
- 79765
- DTXSID
DTXSID70205368- ChEMBL
CHEMBL1339665- EC Number
- 227-148-0
- Nikkaji
- J225.091H
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 171
Experimental & physicochemical properties
Solubility0.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 81 · 81-85 °C
- Boiling point
- 143 °C · 143 °C / 5mmHg
- Density
- 1.0293 · 1.0293 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 2.49 · 2.49±0.10(Predicted)
- color
- White to Light red to Green
- Water Solubility
- insoluble
- CAS DataBase Reference
- 5683 · 5683-41-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 (50%)
Safety data
- hs_code
- 2934208090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37/39-26
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Suppliers53 total
河北凡博医药科技有限公司15588346797 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
天成化工(江苏)有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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