6-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

HCID 11063293

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Basic information

CAS: 105799-73-3
Standard SMILES: CC1(C)CC(=O)c2cc(F)ccc2O1
InChIKey: MPJMDEXLUJRBBJ-UHFFFAOYSA-N
Molecular formula: C11H11FO2
Average molar mass: 194.2 g/mol
Monoisotopic mass: 194.07430781

Names & identifiers

Preferred name: 6-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC: 6-fluoro-2,2-dimethyl-3H-chromen-4-one
English name: 6-Fluoro-2,2-dimethylchroman-4-one
Molecular formula: C11H11FO2
Molecular weight: 194.2

Names & synonyms

6-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-oneRefChem:543093829-782-9105799-73-36-Fluoro-2,2-dimethylchroman-4-one6-FLUORO-2,2-DIMETHYL-4-CHROMANONEMFCD120684326-fluoro-2,2-dimethyl-3H-chromen-4-one6-fluoro-2,2-dimethyl-chroman-4-one6-Fluoro-2,3-dihydro-2,2-dimethylchromen-4-one4H-1-Benzopyran-4-one, 6-fluoro-2,3-dihydro-2,2-dimethyl-SCHEMBL2317692

Show more names

DTXSID10453826MPJMDEXLUJRBBJ-UHFFFAOYSA-NFEA79973AKOS006344320AS-37630SY209868DB-140651CS-0200005

Database identifiers

CAS: 105799-73-3
PubChem CID: 11063293
DTXSID: DTXSID10453826
EC Number: 829-782-9
Nikkaji: J1.108.590C

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 250

Physicochemical properties

Boiling point: 282.6 · 282.6±40.0 °C(Predicted)
Density: 1.166 · 1.166±0.06 g/cm3(Predicted)
form: solid
InChI: 1S/C11H11FO2/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5H,6H2,1-2H3
InChIKey: MPJMDEXLUJRBBJ-UHFFFAOYSA-N
SMILES: O=C(C1)C2=CC(F)=CC=C2OC1(C)C
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312+P330
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

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.