6-Nitrobenzothiazole
Basic information
- CAS
2942-06-5- 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 Ų
- 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
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 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
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.
Upstream & downstream products
Downstream products
Related reactions
58 records
Compound notes
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