3-oxo-3H-1lambda3,2-benziodaoxole-1-carbonitrile

HCID 390370

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Basic information

CAS: 172876-96-9
Standard SMILES: N#CI1OC(=O)c2ccccc21
InChIKey: AOTJNSUBRSAHHW-UHFFFAOYSA-N
Molecular formula: C8H4INO2
Average molar mass: 273.03 g/mol
Monoisotopic mass: 272.92868

Names & identifiers

Preferred name: 3-oxo-3H-1lambda3,2-benziodaoxole-1-carbonitrile
IUPAC: 3-oxo-1λ3,2-benziodoxole-1-carbonitrile
English name: 1,2-Benziodoxole-1(3H)-carbonitrile
Molecular formula: C8H4INO2
Molecular weight: 273.03

Names & synonyms

3-oxo-3H-1lambda3,2-benziodaoxole-1-carbonitrileRefChem:504685895-621-4172876-96-91,2-Benziodoxole-1(3H)-carbonitrile, 3-oxo-3-Oxo-1,2-benziodoxole-1-(3H)-carbonitrile3-Oxo-1,2-benziodoxole-1(3H)-carbonitrile1,2-Benziodoxole-1(3H)-carbonitrile3-oxo-1lambda3,2-benziodoxole-1-carbonitrileMFCD08741445NSC687712AKOS015908567

Show more names

3-oxo-1-Cyano-3-(1H)-1,2-benziodoxols1,2-Benziodoxole-3-oxo-1(3H)carbonitrile

3-Oxo-1lambda~3~,2-benziodoxole-1(3H)-carbonitrileCHEMBL1975955SCHEMBL31567422SCHEMBL31567485DTXSID80327803XGA87696NSC-6877121-Cyano-1,2-benziodoxol-3-(1H)-one

Database identifiers

CAS: 172876-96-9
PubChem CID: 390370
DTXSID: DTXSID80327803
ChEMBL: CHEMBL1975955
EC Number: 895-621-4
Nikkaji: J701.928I

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 257

Physicochemical properties

Melting point: 173 · 173-175 °C (decomp)
storage temp.: 2 · 2-8°C(protect from light)
form: solid
color: White
InChI: InChI=1S/C8H4INO2/c10-5-9-7-4-2-1-3-6(7)8(11)12-9/h1-4H
InChIKey: AOTJNSUBRSAHHW-UHFFFAOYSA-N
SMILES: I1(C#N)C2=CC=CC=C2C(=O)O1
Symbol(GHS): 2 · GHS02,GHS06,GHS07
Signal word: Danger
Hazard statements: 228 · H228-H301+H311+H331-H315-H319
Precautionary statements: 240 · P240-P210-P241-P280-P370+P378-P501-P261-P270-P271-P264-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Hazard Codes: Xi
RIDADR: 2926 · UN2926
Hazard Note: Irritant
HazardClass: 4.1 · 4.1, 6.1

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 · 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)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: UN2926
hs_code: 2934999090
Signal word: Danger
Symbol(GHS): GHS02,GHS06,GHS07
hazard_code: Xi
hazard_note: Irritant
hazard_class: 4.1, 6.1
Hazard statements: H228-H301+H311+H331-H315-H319
Limited Quantities: 5.0 Kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P240-P210-P241-P280-P370+P378-P501-P261-P270-P271-P264-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405

Chemistry & industry

Upstream & downstream products

Downstream products

N-(tert-Butoxycarbonyl)-2-aminoacetonitrile Benzenebutanenitrile, 4-chloro-α-(4-chlorophenyl)-γ-oxo-

Suppliers31 total

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

上海硅兰医药科技有限公司17301772648; 17301772648 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

上海钰康生物科技有限公司18939844854 · [email protected]

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Compound notes

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