CAS 50743-17-4 4-Oxo-4H-chromene-3-carbonitrile (HCID 521298)

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Basic information

CAS: 50743-17-4
Standard SMILES: N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
Molecular formula: C10H5NO2
Average molar mass: 171.15 g/mol
Monoisotopic mass: 171.0320284

Overview

3-Cyanochromone is a member of chromones.

Names & identifiers

Preferred name: 4-Oxo-4H-chromene-3-carbonitrile
IUPAC: 4-oxochromene-3-carbonitrile
English name: 3-CYANOCHROMONE
Molecular formula: C10H5NO2
Molecular weight: 171.15

Names & synonyms

4-Oxo-4H-chromene-3-carbonitrileRefChem:526193677-859-93-Cyanochromone50743-17-4Chromone-3-carbonitrile4-oxochromene-3-carbonitrile4-Oxo-4H-1-benzopyran-3-carbonitrileMFCD000526043-Cyanochromone, 97%Maybridge1_0061484-oxo-chromene-3-carbonitrile

Show more names

BUTTPARK 29\06-393-Cyanochromone,97%3-Cyano-4-chromanoneLABOTEST-BB LT001601573-CyanochroMone, 97% 5GRchromone -3-carbonitriteChromone-3-carbonitrile >4-oxochromene-3-carbonitrile

FC12CHEMBL3278535HMS558P10CCG-17384-Oxo-4H-chromene-3-carbonitrile #LS-13735CS-0088469D81707

Database identifiers

CAS: 50743-17-4
PubChem CID: 521298
DTXSID: DTXSID10334606
ChEMBL: CHEMBL3278535

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 310

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 174 · 174-176 °C(lit.)
Boiling point: 278.3 · 278.3±40.0 °C(Predicted)
Density: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Yellow to Green
InChI: InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
SMILES: C1OC2=CC=CC=C2C(=O)C=1C#N
CAS DataBase Reference: 50743 · 50743-17-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (91.1%)

Safety data

wgk: 3
ridadr: 3276
hs_code: 29329990
risk_code: 36/37/38-20/21/22-25-20/21
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,Xi,T
hazard_note: Irritant
safety_code: 36/37/39-26-36-45-36/37-24/25
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H301-H312+H332
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalAcute Tox. 4 Inhalation
Precautionary statements: P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications · 2 items

Uses3-Cyanochromone may be used in the syntheses of following: 2-aminochromone-3-carboxamide3-amino-4H-chromeno[3,4-d]isoxazol-4-one 3-(diaminomethylene)chroman-2,4-dione functionalized novel spirobenzofuranones6H-bis-[1]-benzopyrano[2,3-b:3′,4′-e]pyridin-8(8H)ones and 3-(2′-hydroxybenzoyl)-5H-[1]benzopyrano[4,3-b]pyridine

General Description3-Cyanochromone (4-Oxo-4H-1-benzopyran-3-carbonitrile), a 3-substituted chromone, is a cyano substituted 1-benzopyran-4-one. It is an α,β-unsaturated nitrile and also an α,β-unsaturated ketone. Its molecule has electron deficiency at 3 sites i.e C (carbon) at second position, C of cyano and carbonyl group. 2-Amino-3-(alkyliminomethyl)chromones are obtained as major products during its reaction with aliphatic amines.