2(3H)-Benzothiazolone, 6-nitro-

HCID 641571

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Basic information

CAS: 28620-12-4
Standard SMILES: O=c1[nH]c2ccc([N+](=O)[O-])cc2s1
InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N
Molecular formula: C7H4N2O3S
Average molar mass: 196.19 g/mol
Monoisotopic mass: 195.99426317

Names & identifiers

Preferred name: 2(3H)-Benzothiazolone, 6-nitro-
IUPAC: 6-nitro-3H-1,3-benzothiazol-2-one
English name: 6-Nitro-2-benzothiazolinone
Molecular formula: C7H4N2O3S
Molecular weight: 196.18

Names & synonyms

28620-12-42(3H)-Benzothiazolone, 6-nitro-6-Nitro-2(3H)-benzothiazolone6-nitro-1,3-benzothiazol-2(3H)-oneDTXSID50182800RefChem:80470DTXCID50105291InChI=1/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,106-Nitro-2-benzothiazolinone6-nitrobenzo[d]thiazol-2(3H)-one6-nitro-3H-1,3-benzothiazol-2-one6-nitro-1,3-benzothiazol-2-ol

Show more names

6-Nitrobenzothiazolone6-NITRO-BENZOTHIAZOL-2-ONE6-nitrobenzothiazolin-2-one6-nitro-2H-benzothiazolinone2-Hydroxy-6-nitrobenzothiazol2(3H)-Benzothiazolone,6-nitro

MFCD00239350F1930-00186-nitrobenzothiazol-2-ol6-nitrobenzothiazol-2-one6-nitro-2,3-dihydro-1,3-benzothiazol-2-oneSCHEMBL30448452-Hydroxy-6-nitro-benzothiazol6-Nitro-3H-benzothiazol-2-one

Database identifiers

CAS: 28620-12-4
PubChem CID: 641571
DTXSID: DTXSID50182800
EC Number: 806-294-4
Nikkaji: J1.988.919J

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 100 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 253

Physicochemical properties

Melting point: 246 °C · 246 °C (dec.) (lit.)
Density: 1.603 · 1.603±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: viscous liquid
pka: 8.78 · 8.78±0.20(Predicted)
Appearance: Light yellow to yellow Solid
InChI: 1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2NC(=O)Sc2c1
CAS DataBase Reference: 28620 · 28620-12-4(CAS DataBase Reference)
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
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
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 · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.