6-Amino-2-mercaptobenzothiazole
Basic information
- CAS
7442-07-1- Standard SMILES
Nc1ccc2[nH]c(=S)sc2c1- InChIKey
IDPNFKLUBIKHSW-UHFFFAOYSA-N- Molecular formula
- C7H6N2S2
- Average molar mass
- 182.3 g/mol
- Monoisotopic mass
- 181.99724055
Overview
structure given in first source
Names & identifiers
- Preferred name
- 6-Amino-2-mercaptobenzothiazole
- IUPAC
- 6-amino-3H-1,3-benzothiazole-2-thione
- English name
- 6-Amino-2-mercaptobenzothiazole
- Molecular formula
- C7H6N2S2
- Molecular weight
- 182.27
Names & synonyms
6-Amino-2-mercaptobenzothiazole7442-07-12(3H)-Benzothiazolethione, 6-amino-DTXSID0064703RefChem:540157DTXCID0047668231-184-26-Amino-1,3-benzothiazole-2-thiol6-Amino-2-benzothiazolethiol6-amino-3H-1,3-benzothiazole-2-thione2-BENZOTHIAZOLETHIOL, 6-AMINO-USAF XR-30
Show more names
6-aMinobenzo[d]thiazole-2-thiolusafxr-306-amino-2-benzothiazolethio6-AMINO-2-BENZOTHIAZOLE-THIOL2-mercapto-6-amino-benzothiazol6-amino-2-mercapto-benzothiazol6-amino-2(3h)-benzothiazolethion
6-Aminobenzothiazole-2-thiolMFCD00059164Benzothiazole, 2-mercapto-6-amino-Benzothiazole, 6-amino-2-mercapto-6-aminobenzo[d]thiazole-2(3H)-thioneMLS002638030NSC7916WLN: T56 BN DSJ CSH GZ
Database identifiers
- CAS
7442-07-1- PubChem CID
- 853584
- DTXSID
DTXSID0064703- ChEMBL
CHEMBL1718794- EC Number
- 231-184-2
- Nikkaji
- J41.947H
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 267 · 267-272 °C (lit.)
- Boiling point
- 267 · 267-272°C
- Density
- 1.333 · 1.3330 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 9.6 · 9.60±0.20(Predicted)
- form
- powder to crystal
- color
- Light yellow to Amber to Dark green
- InChI
- 1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
- InChIKey
- IDPNFKLUBIKHSW-UHFFFAOYSA-N
- SMILES
- Nc1ccc2nc(S)sc2c1
- CAS DataBase Reference
- 7442 · 7442-07-1(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · 2(3H)-Benzothiazolethione, 6-amino- (7442-07-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 2(3H)-Benzothiazolethione, 6-amino-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DL6488000
- hs_code
- 29341000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2(3H)-Benzothiazolethione, 6-amino-: INACTIVE
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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