Basic information
- CAS
6285-57-0- Standard SMILES
Nc1nc2ccc([N+](=O)[O-])cc2s1- InChIKey
GPNAVOJCQIEKQF-UHFFFAOYSA-N- Molecular formula
- C7H5N3O2S
- Average molar mass
- 195.2 g/mol
- Monoisotopic mass
- 195.0102474
Overview
2-amino-6-nitrobenzothiazole appears as orange crystals or yellow powder. (NTP, 1992)
Names & identifiers
- Preferred name
- 2-Amino-6-nitrobenzothiazole
- IUPAC
- 6-nitro-1,3-benzothiazol-2-amine
- English name
- 2-Amino-6-nitrobenzothiazole
- Molecular formula
- C7H5N3O2S
- Molecular weight
- 195.2
Names & synonyms
Show more names
Database identifiers
- CAS
6285-57-0- PubChem CID
- 22704
- DTXSID
DTXSID3024491- ChEMBL
CHEMBL318275- UNII
- 4321510DG9
- EC Number
- 228-513-7
- Nikkaji
- J37.325G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 247 · 247-249 °C (lit.)
- Boiling point
- 411.7 · 411.7±37.0 °C(Predicted)
- Density
- 1.4666 · 1.4666 (rough estimate)
- refractive index
- 1.674 · 1.6740 (estimate)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 1.76 · 1.76±0.10(Predicted)
- Appearance
- Light yellow to green yellow Solid
- InChI
- 1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
- InChIKey
- GPNAVOJCQIEKQF-UHFFFAOYSA-N
- SMILES
- Nc1nc2ccc(cc2s1)[N+]([O-])=O
- CAS DataBase Reference
- 6285 · 6285-57-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4321510 DG9 · 4321510DG9
- EPA Substance Registry System
- 2 · 2-Amino-6-nitrobenzothiazole (6285-57-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-36/37/39
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 865000 · DL0865000
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29342080 · 29342080
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DL0865000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29342080
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
Uses2-Amino-6-nitrobenzothiazole has been used:as model analyte for voltammetric determination of electrochemically reducible organic substancesin the synthesis of 2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid[2-(cyclohexanecarbonylamino)benzothiazol-6-yl]amide derivativesin the preparation of push-pull nonlinear optical chromophores containing thiazole and benzothiazole acceptorsas a base in dye production by diazotation reaction
General DescriptionOrange crystals or yellow powder.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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