6-Nitrobenzothiazole

HCID 76256CAS 2942-06-5

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Basic information

Standard SMILES: O=[N+]([O-])c1ccc2ncsc2c1
InChIKey: QLUFBCVWKTWKBF-UHFFFAOYSA-N
Molecular formula: C7H4N2O2S
Average molar mass: 180.19 g/mol
Monoisotopic mass: 179.99934837

Names & identifiers

Preferred name: 6-Nitrobenzothiazole
IUPAC: 6-nitro-1,3-benzothiazole
English name: 6-Nitrobenzothiazole
Molecular formula: C7H4N2O2S
Molecular weight: 180.18

Names & synonyms

6-Nitrobenzothiazole2942-06-5Benzothiazole, 6-nitro-VC88LFV9C3NSC-170646DTXSID10183636EINECS 220-933-9NSC 170646RefChem:105090DTXCID50106127220-933-9InChI=1/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4

Show more names

6-NitrobenzothiazolNBT 6-Nitrobenzothiazole6-Nitrobenzothiazole 99%6-NITROBENZOTHIAZOLE 98+%Benzothiazole, 6-nitro- (6CI,7CI,8CI,9CI)

QLUFBCVWKTWKBF-UHFFFAOYSA-N6-Nitro-1,3-benzothiazole6-nitrobenzo[d]thiazoleMFCD000145696-nitro-benzothiazoleNSC170646UNII-VC88LFV9C36-Nitrobenzothiazole, 99%

Database identifiers

CAS: 2942-06-5
PubChem CID: 76256
DTXSID: DTXSID10183636
UNII: VC88LFV9C3
EC Number: 220-933-9
Nikkaji: J306.866H

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 87 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 194

Physicochemical properties

Melting point: 175 · 175-178 °C (lit.)
Boiling point: 333.7 · 333.7±15.0 °C(Predicted)
Density: 1.525 · 1.525±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: -1.33 · -1.33±0.10(Predicted)
Appearance: Light yellow to light brown Solid
BRN: 7824 · 7824
InChI: InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H
InChIKey: QLUFBCVWKTWKBF-UHFFFAOYSA-N
SMILES: S1C2=CC([N+]([O-])=O)=CC=C2N=C1
CAS DataBase Reference: 2942 · 2942-06-5(CAS DataBase Reference)
FDA UNII: 88 LFV9C3 · VC88LFV9C3
NIST Chemistry Reference: 6 · 6-Nitrobenzothiazole(2942-06-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 g-P261-P305+P351+P338 · P280g-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
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 · 4 items

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 45 reports by companies from 5 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
hs_code: 29342000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
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: P280g-P261-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses6-Nitrobenzothiazole may be used in the preparation of 4-amino-3-sulfanylbenzonitrile and 2-amino-5-nitrobenzothiole, via alkaline hydrolysis.

UsesA related compound of 1,2,3-benzothiadiazoles

General DescriptionThe XCORFE (Xnucleus-proton correlation with fixed evolution time) pulse sequence of 6-nitrobenzothiazole has been tested.