CAS 30747-87-6 1,2-Benzisothiazole, 3-chloro-5-nitro- (HCID 198098)

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Basic information

CAS: 30747-87-6
Standard SMILES: O=[N+]([O-])c1ccc2snc(Cl)c2c1
InChIKey: JLKBGSBCVBKCBM-UHFFFAOYSA-N
Molecular formula: C7H3ClN2O2S
Average molar mass: 214.63 g/mol
Monoisotopic mass: 213.96037602

Names & identifiers

Preferred name: 1,2-Benzisothiazole, 3-chloro-5-nitro-
IUPAC: 3-chloro-5-nitro-1,2-benzothiazole
English name: 3-chloro-5-nitro-1,2-benzisothiazole
Molecular formula: C7H3ClN2O2S
Molecular weight: 214.63

Names & synonyms

3-Chloro-5-nitro-1,2-benzisothiazole30747-87-63-chloro-5-nitro-1,2-benzothiazole1,2-Benzisothiazole, 3-chloro-5-nitro-CCRIS 6355BRN 1214542DTXSID40184772RefChem:411286DTXCID80107263976-271-23-Chloro-5-nitrobenzo[d]isothiazoleSCHEMBL2978051

Show more names

3-chloro-5-nitrobenzisothiazoleJLKBGSBCVBKCBM-UHFFFAOYSA-NAT50967DB-357007AA-516/30035032

Database identifiers

CAS: 30747-87-6
PubChem CID: 198098
DTXSID: DTXSID40184772
EC Number: 976-271-2
Nikkaji: J414.040K

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 87 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 223

Physicochemical properties

Boiling point: 270.7 · 270.7±22.0 °C(Predicted)
Density: 1.65 · 1.650±0.06 g/cm3(Predicted)
pka: -0.7 · -0.70±0.50(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.