CAS 49660-57-3 6-bromo-3,4-dihydro-2H-1-benzopyran-4-one (HCID 4197451)

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Basic information

CAS: 49660-57-3
Standard SMILES: O=C1CCOc2ccc(Br)cc21
InChIKey: PFLPVOXSUCCZDH-UHFFFAOYSA-N
Molecular formula: C9H7BrO2
Average molar mass: 227.05 g/mol
Monoisotopic mass: 225.96294156

Names & identifiers

Preferred name: 6-bromo-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC: 6-bromo-2,3-dihydrochromen-4-one
English name: 6-Bromo-2,3-dihydro-4H-chromen-4-one
Molecular formula: C9H7BrO2
Molecular weight: 227.05

Names & synonyms

6-Bromo-3,4-Dihydro-2H-1-Benzopyran-4-OneRefChem:540831663-717-36-bromochroman-4-one49660-57-36-Bromo-4-chromanone6-bromo-2,3-dihydro-4H-chromen-4-one6-bromo-2,3-dihydrochromen-4-oneMFCD0054680373285-26-44H-1-Benzopyran-4-one, 6-bromo-2,3-dihydro-6-BROMO-2,3-DIHYDRO-4H-1-BENZOPYRAN-4-ONE

Show more names

EOS-603326-BROMOCHROMANONEAKOS BBS-00006811BUTTPARK 35\07-346-Bromo-4-chromone6-BroMo-4-chroManone 97%6-Bromochroman-4-one 98%6-Bromo-4-chromanone≥ 98% (GC)

6-bromo-chroman-4-oneSCHEMBL67609AN-829/25042004SCHEMBL29982629DTXSID70400710PFLPVOXSUCCZDH-UHFFFAOYSA-NSBB042709AKOS000268895

Database identifiers

CAS: 49660-57-3
PubChem CID: 4197451
DTXSID: DTXSID70400710
EC Number

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 77 · 77-83°C
Boiling point: 336.6 · 336.6±42.0 °C(Predicted)
Density: 1.621 · 1.621±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Orange to Green
InChI: InChI=1S/C9H7BrO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKey: PFLPVOXSUCCZDH-UHFFFAOYSA-N
SMILES: C1OC2=CC=C(Br)C=C2C(=O)C1
CAS DataBase Reference: 49660 · 49660-57-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
hs_code: 2914390090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Dihydrochromone is a class of natural compounds with excellent biological activities, including anticancer, antibacterial, anti-inflammatory, and anti-allergic activities, as well as antiplatelet aggregation activities. 6-Bromo-4-dihydrochromone is a derivative of 4-dihydrochromone and can be used as a pharmaceutical intermediate.