Basic information
- CAS
1006-99-1- Standard SMILES
Cc1nc2cc(Cl)ccc2s1- InChIKey
XCALAYIRFYALSX-UHFFFAOYSA-N- Molecular formula
- C8H6ClNS
- Average molar mass
- 183.66 g/mol
- Monoisotopic mass
- 182.9909481
Names & identifiers
- Preferred name
- 5-Chloro-2-methylbenzothiazole
- IUPAC
- 5-chloro-2-methyl-1,3-benzothiazole
- English name
- 5-Chloro-2-methylbenzothiazole
- Molecular formula
- C8H6ClNS
- Molecular weight
- 183.66
Names & synonyms
5-Chloro-2-methylbenzothiazole1006-99-1BENZOTHIAZOLE, 5-CHLORO-2-METHYL-BRN 0120802NSC 8453EINECS 213-746-9DTXSID00614024-27-00-01086 (Beilstein Handbook Reference)RefChem:102323DTXCID2032550213-746-9InChI=1/C8H6ClNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H
Show more names
usafek-p-43825-Chloro-2-methylben5-chloro-2-methyl-benzothiazol2-METYL-5-CHLORO-BENZOTHIAZOLE2-METHYL-5-CHLORO-BENZOTHIAZOLEBenzothiazole,5-chloro-2-methyl-
XCALAYIRFYALSX-UHFFFAOYSA-N5-Chloro-2-methyl-1,3-benzothiazole5-chloro-2-methylbenzo[d]thiazole2-methyl-5-chlorobenzothiazoleMFCD00022881USAF EK-P-43825-Chloro-2-methyl-benzothiazoleNSC8453
Database identifiers
- CAS
1006-99-1- PubChem CID
- 13873
- DTXSID
DTXSID0061402- EC Number
- 213-746-9
- Nikkaji
- J37.320F
Properties
Computed structural properties
- XLogP
- 3.4
- 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
- 153
Physicochemical properties
- Melting point
- 65 · 65-70 °C (lit.)
- Boiling point
- 147 °C · 147 °C / 15mmHg
- Density
- 1.2741 · 1.2741 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- Flash point
- 85 °C · 85 °C
- storage temp.
- 2 · 2-8°C
- pka
- 1.14 · 1.14±0.10(Predicted)
- form
- Solid
- color
- White to pale brown
- InChI
- 1S/C8H6ClNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
- InChIKey
- XCALAYIRFYALSX-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(Cl)ccc2s1
- CAS DataBase Reference
- 1006 · 1006-99-1(CAS DataBase Reference)
- NIST Chemistry Reference
- 5 · Benzothiazole, 5-chloro-2-methyl-(1006-99-1)
- EPA Substance Registry System
- 5 · Benzothiazole, 5-chloro-2-methyl- (1006-99-1)
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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DL3325000
- hs_code
- 29335990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazole, 5-chloro-2-methyl-: ACTIVE
Applications
Uses5-Chloro-2-methylbenzothiazole undergoes an acid-catalyzed reaction with 3,4,5,6-tetrachloro-1,2-benzoquinone to give 5,6,7-trichloro-2-(5-chlorobenzothiazol-2-yl)-1,3-tropolone and 4,5,6,7-tetrachloro-2-(5-chlorobenzothiazol-2-yl)-1,3-tropolone[2]. 5-Chloro-2-methylbenzothiazole serves as a coupling partner to incorporate benzothiazole units into arylation products[3].
Upstream & downstream products
Downstream products
Suppliers100 total
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]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Related reactions
1 records
Compound notes
Loading…