2-Amino-6-nitrobenzothiazole

HCID 22704

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

2-AMINO-6-NITROBENZOTHIAZOLE6-Nitro-1,3-benzothiazol-2-amine2-Benzothiazolamine, 6-nitro-6-Nitrobenzothiazol-2-amine6-Nitro-2-aminobenzothiazoleBenzothiazole, 2-amino-6-nitro-6-Nitro-2-benzothiazolamineDTXSID3024491NSC 62341CCRIS 1391BRN 0177844UNII-4321510DG9
Show more names
6-Nitrobenzo[d]thiazol-2-amine2-Amino-6-nitrobenzothiazolIFLAB-BB F1386-0392LABOTEST-BB LT004541076-nitro-2-benzothiazolamin
EINECS 228-513-7NSC 10794NSC 62980NSC-62341NSC-10794NSC-62980DTXCID3044914321510DG9

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

Experimental & physicochemical properties

Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Melting Point477 to 480 °F (NTP, 1992)
Physical Description2-amino-6-nitrobenzothiazole appears as orange crystals or yellow powder. (NTP, 1992)
Collision Cross Section131.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3024491]

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)

Safety & regulation

GHS classification

GHS Classification · 4 items

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

DOT LabelPoison
Fire HazardsFlash point data for this compound are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract.
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile2-AMINO-6-NITROBENZOTHIAZOLE is incompatible with strong oxidizing agents and strong acids. (NTP, 1992)
Air and Water ReactionsInsoluble in water.

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

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 · 1 item

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.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 item

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

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Benzothiazolamine, 6-nitro-: ACTIVE
Applications · 2 items

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.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]

Related reactions

38 records

Compound notes

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