Basic information
- Standard SMILES
Clc1nc2ccccc2s1- InChIKey
BSQLQMLFTHJVKS-UHFFFAOYSA-N- Molecular formula
- C7H4ClNS
- Average molar mass
- 169.63 g/mol
- Monoisotopic mass
- 168.97529781
Names & identifiers
- Preferred name
- 2-Chlorobenzothiazole
- IUPAC
- 2-chloro-1,3-benzothiazole
- English name
- 2-Chlorobenzothiazole
- Molecular formula
- C7H4ClNS
- Molecular weight
- 169.63
Names & synonyms
2-Chlorobenzothiazole615-20-32-CHLOROBENZO[D]THIAZOLEBENZOTHIAZOLE, 2-CHLORO-USAF EK-2784DTXSID2052289UNII-FN1T1Y0P5PNSC 8442EINECS 210-415-0FN1T1Y0P5PBRN 0116316AI3-63118
Show more names
2-CHLORO-1,3-BENZOTHIAZOLEusafek-2784orobenzothiazoL2-Chlorbenzothiazol2-chloro-benzothiazol2-Chlorobenzophiazole2-CHLOROBENZOTHIOAZOLE
NSC-84422-CHLOROBENZO(D)THIAZOLEDTXCID6030861EC 210-415-04-27-00-01072 (Beilstein Handbook Reference)RefChem:86455210-415-0BSQLQMLFTHJVKS-UHFFFAOYSA-N
Database identifiers
- CAS
615-20-3- PubChem CID
- 11987
- DTXSID
DTXSID2052289- ChEMBL
CHEMBL4559874- UNII
- FN1T1Y0P5P
- EC Number
- 210-415-0
- Nikkaji
- J41.959A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 131
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 21 · 21-23 °C (lit.)
- Boiling point
- 141 °C/30 · 141 °C/30 mmHg (lit.)
- Density
- 1.303 g/mL · 1.303 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.637(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- -0.23 · -0.23±0.10(Predicted)
- form
- Liquid
- Specific Gravity
- 1.3711 · 1.3711.303
- color
- Clear yellow to yellow-brownish
- Water Solubility
- insoluble
- BRN
- 116316 · 116316
- InChI
- 1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
- InChIKey
- BSQLQMLFTHJVKS-UHFFFAOYSA-N
- SMILES
- Clc1nc2ccccc2s1
- CAS DataBase Reference
- 615 · 615-20-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 T1Y0P5P · FN1T1Y0P5P
- NIST Chemistry Reference
- 2 · Benzothiazole, 2-chloro-(615-20-3)
- EPA Substance Registry System
- 2 · 2-Chlorobenzothiazole (615-20-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H301
- Precautionary statements
- 264 · P264-P270-P301+P312+P330-P501-P301+P310a-P321-P405-P501a
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-22-20/21/22
- Safety Statements
- 23 · 23-24/25-37/39-26-36
- RIDADR
- 2810 · 2810
- WGK Germany
- 3 · 3
- RTECS
- 3150000 · DL3150000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29342080 · 29342080
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 2 InhalationAcute · Acute Tox. 2 InhalationAcute Tox. 3 OralAquatic Chronic 2Eye Irrit. 2
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (83.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P304+P340, P305+P351+P338, P316, P320, P321, P330, P337+P317, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzothiazole, 2-chloro-
Status: Cease Manufacture Update: 25-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/10968
Benzothiazole, 2-chloro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (83.3%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DL3150000
- ridadr
- 2810
- hs_code
- 29342080
- risk_code
- 36/37/38-22-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25-37/39-26-36
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H302-H301
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 3 OralAquatic Chronic 2Eye Irrit. 2
- Precautionary statements
- P264-P270-P301+P312+P330-P501-P301+P310a-P321-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazole, 2-chloro-: ACTIVE
Applications
Uses2-Chloro-1,3-benzothiazole is used in the synthesis of CBTs which are good building blocks for bioluminescent compounds for imaging.
Uses2-Chlorobenzothiazole was used in the synthesis of:(RS)- and (S)-lubeluzole(1,3-benzothiazol-2-yl) amino-9-(10H)-acridinone derivatives4H-thieno[2′,3′:4,5]pyrimido[2,1-b]benzothiazole derivatives
Upstream & downstream products
Upstream raw materials
Downstream products
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