Basic information
- CAS
533-30-2- Standard SMILES
Nc1ccc2ncsc2c1- InChIKey
FAYAYUOZWYJNBD-UHFFFAOYSA-N- Molecular formula
- C7H6N2S
- Average molar mass
- 150.2 g/mol
- Monoisotopic mass
- 150.02516919
Names & identifiers
- Preferred name
- 6-Aminobenzothiazole
- IUPAC
- 1,3-benzothiazol-6-amine
- English name
- 6-Aminobenzothiazole
- Molecular formula
- C7H6N2S
- Molecular weight
- 150.2
Names & synonyms
6-Aminobenzothiazole533-30-21,3-Benzothiazol-6-amine6-BenzothiazolamineBenzothiazole, 6-amino-Benzothiazol-6-amineBRN 01163819YFG4WUJ1GEINECS 208-559-4NSC 170647CCRIS 8694DTXSID90201443
Show more names
BUTTPARK 98\57-136-amino-benzothiazolBenzothiazole-6-amineBENZOTHIAZOL-6-YLAMINE6-AMinobenzo[d]thiazole
6-AMINOBENZOTHIAZOLE [MI]NSC-1706474-27-00-04884 (Beilstein Handbook Reference)RefChem:540336DTXCID90123934benzo[d]thiazol-6-amine6-Amino-benzothiazoleMFCD00015461
Database identifiers
- CAS
533-30-2- PubChem CID
- 68288
- DTXSID
DTXSID90201443- UNII
- 9YFG4WUJ1G
- EC Number
- 208-559-4
- Nikkaji
- J79.646H
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Physicochemical properties
- Melting point
- 87 · 87-91 °C (lit.)
- Boiling point
- 323.1 · 323.1±15.0 °C(Predicted)
- Density
- 1.2162 · 1.2162 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform, Methanol (Slightly)
- form
- Solid
- pka
- 2.74 · 2.74±0.10(Predicted)
- color
- Yellow to Beige
- Water Solubility
- Slightly soluble in water.
- Merck
- 14 · 14,425
- BRN
- 116381 · 116381
- InChI
- 1S/C7H6N2S/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2
- InChIKey
- FAYAYUOZWYJNBD-UHFFFAOYSA-N
- SMILES
- Nc1ccc2ncsc2c1
- CAS DataBase Reference
- 533 · 533-30-2(CAS DataBase Reference)
- FDA UNII
- 9 YFG4WUJ1G · 9YFG4WUJ1G
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-36/37/39-22
- WGK Germany
- 3 · 3
- RTECS
- 1050200 · DL1050200
- Hazard Note
- Irritant
- HS Code
- 29342000 · 29342000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DL1050200
- hs_code
- 29342000
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39-22
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses6-Aminobenzothiazole is used as pharmaceutical intermediate.
Uses6-Aminobenzothiazole may be used in the synthesis of following:1-(6-amino-benzothiazolyl)-3-chloro-5-methoxytriazine6-[(4-N,N-dimethylaminophenyl)diazenyl]benzothiazole6-[(2-hydroxy-1-naphthyl)diazenyl]benzothiazole6-dimethylaminobenzothiazole
General Description6-Aminobenzothiazole can be prepared from 6-nitrobenzothiazole via sonochemical reduction method.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
173 records
Compound notes
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