Basic information
- CAS
95-26-1- Standard SMILES
Cc1ccc2sc(C)nc2c1- InChIKey
XHANCLXYCNTZMM-UHFFFAOYSA-N- Molecular formula
- C9H9NS
- Average molar mass
- 163.24 g/mol
- Monoisotopic mass
- 163.04557029
Overview
2,5-Dimethylbenzothiazole is a member of benzothiazoles.
Names & identifiers
- Preferred name
- Benzothiazole, 2,5-dimethyl-
- IUPAC
- 2,5-dimethyl-1,3-benzothiazole
- English name
- 2,5-DIMETHYLBENZOTHIAZOLE
- Molecular formula
- C9H9NS
- Molecular weight
- 163.24
Names & synonyms
2,5-Dimethylbenzothiazole95-26-1BENZOTHIAZOLE, 2,5-DIMETHYL-2,5-DimethylbenzthiazolBRN 01164552,5-Dimethylbenzthiazol [Czech]F8YB2EH8TUEINECS 202-404-4DTXSID90591214-27-00-01101 (Beilstein Handbook Reference)RefChem:566276DTXCID2048951
Show more names
2,5-dimethyl-benzothiazolBenzothiazole,2,5-dimethyl2,5-Dimethylbenzothiazole >2,5-Dimethylbenzothiazole,99%2,5-DIMETHYLBENZOTHIAZOLE FOR SYNTHESISBenzothiazole, 2,5-dimethyl- (6CI,7CI,8CI,9CI)
202-404-42,5-Dimethyl-1,3-benzothiazole2,5-Dimethylbenzo[d]thiazoleMFCD000057962,5-dimethylbenzothiazolUNII-F8YB2EH8TUSCHEMBL92781SCHEMBL991889
Database identifiers
- CAS
95-26-1- PubChem CID
- 7227
- DTXSID
DTXSID9059121- ChEBI
CHEBI:194732
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 36 · 36-40 °C(lit.)
- Boiling point
- 146 °C · 146 °C / 10mmHg
- Density
- 1.1108 · 1.1108 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- pka
- 2.02 · 2.02±0.10(Predicted)
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- BRN
- 116455 · 116455
- InChI
- 1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
- InChIKey
- XHANCLXYCNTZMM-UHFFFAOYSA-N
- CAS DataBase Reference
- 95 · 95-26-1(CAS DataBase Reference)
- FDA UNII
- 8 YB2EH8TU · F8YB2EH8TU
- EPA Substance Registry System
- 2 · Benzothiazole, 2,5-dimethyl- (95-26-1)
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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzothiazole, 2,5-dimethyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DL3675000
- hs_code
- 2934 20 80
- Toxicity
- LD50 orally in Rabbit: 957 mg/kg
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazole, 2,5-dimethyl-: ACTIVE
Suppliers55 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [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
Related reactions
3 records
Compound notes
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