CAS 17422-74-1 3-Formylchromone (HCID 87112)

Names & identifiers

Preferred name: 3-Formylchromone
IUPAC: 4-oxochromene-3-carbaldehyde
English name: Chromone-3-carboxaldehyde
Molecular formula: C10H6O3
Molecular weight: 174.15

Names & synonyms

17422-74-1Chromone-3-carboxaldehyde3-Formylchromone4-oxochromene-3-carbaldehydeBLA42VBH65NSC-291317DTXSID30169795RefChem:1067847DTXCID1092286241-451-54-Oxo-4H-chromene-3-carbaldehyde4-Oxo-4H-1-benzopyran-3-carboxaldehyde

Show more names

KAN-104141AKOS B022468AURORA KA-4820BUTTPARK 29\06-40AKOS BBS-000069523-Formylchromone 97%3-CHROMONECARBALDEHYDECHROMONE-3-CARBOXALDEHYD

4H-1-Benzopyran-3-carboxaldehyde, 4-oxo-MFCD00014667EINECS 241-451-5NSC291317UNII-BLA42VBH65CHEMBL869054-oxo-chromene-3-carbaldehyde4-oxo-1-benzopyran-3-carboxaldehyde

Database identifiers

CAS: 17422-74-1
PubChem CID: 87112
DTXSID: DTXSID30169795
ChEMBL: CHEMBL86905
UNII: BLA42VBH65
EC Number: 241-451-5
Nikkaji: J287.046K

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 267

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 151 · 151-153 °C (lit.)
Boiling point: 245.11 °C · 245.11°C (rough estimate)
Density: 1.2135 · 1.2135 (rough estimate)
refractive index: 1.45 · 1.4500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystalline Powder
color: Orange
Sensitive: Air Sensitive
BRN: 472849 · 472849
InChI: InChI=1S/C10H6O3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-6H
InChIKey: FSMYWBQIMDSGQP-UHFFFAOYSA-N
SMILES: C1OC2=CC=CC=C2C(=O)C=1C=O
CAS DataBase Reference: 17422 · 17422-74-1(CAS DataBase Reference)
FDA UNII: 42 VBH65 · BLA42VBH65
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29329900 · 29329900
Storage Class: 11 · 11 - Combustible Solids

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, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29329900
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 2 items

Uses3-Formylchromone may be used in the following studies:Preparation of library of novel (E)-3-(2-arylcarbonyl-3-(arylamino)allyl)-4H-chromen-4-ones, by three-component domino reactions with (E)-3-(dimethylamino)-1-arylprop-2-en-1-ones and anilines under catalyst-free conditions.Facile and ecofriendly synthesis of new chromonyl chalcones.Synthesis of 3-(2-hydroxybenzoyl)quinolines and 7H-chromeno[3,2-c]quinolin-7-ones.

General DescriptionElectrospray ionization mass spectrometry (ESI-MS) of protonated 3-formylchromone (3-FC) shows loss of H2 as a major fragmentation route to yield a ketene cation, which on reaction with water forms a protonated carboxylic acid. The invivo salubrious effects of 3-FC against nitrosodiethylamine (NDEA) mediated early hepatocellular carcinogenesis has been investigated. Synthesis and characterization of 3-FC and its derivatives has been reported.