CAS 111477-98-6 7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one (HCID 15205373)

Substructure search Find similar structures

Basic information

CAS: 111477-98-6
Standard SMILES: CC1(C)CC(=O)c2ccc(F)cc2O1
InChIKey: MWTQZPUQPCIGJM-UHFFFAOYSA-N
Molecular formula: C11H11FO2
Average molar mass: 194.2 g/mol
Monoisotopic mass: 194.07430781

Names & identifiers

Preferred name: 7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC: 7-fluoro-2,2-dimethyl-3H-chromen-4-one
English name: 7-Fluoro-2,2-diMethylchroMan-4-one
Molecular formula: C11H11FO2
Molecular weight: 194.2

Names & synonyms

7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-oneRefChem:546405817-305-77-fluoro-2,2-dimethylchroman-4-one111477-98-67-fluoro-2,2-dimethyl-3H-chromen-4-one7-FLUORO-2,3-DIHYDRO-2,2-DIMETHYLCHROMEN-4-ONEMFCD155270987-fluoro-2,2-dimethyl-chroman-4-one4H-1-Benzopyran-4-one, 7-fluoro-2,3-dihydro-2,2-dimethyl-SCHEMBL1569957SCHEMBL29920457

Show more names

7-Fluoro-2,2-Dimethyl-4-Chromanone7-Fluoro-2,2-dimethylbenzo[D]chroman-4-one7-fluoro-2,2-dimethylbenzenebenzodihydropyran-4-one

DTXSID40569984MWTQZPUQPCIGJM-UHFFFAOYSA-NLEA47798AKOS017516280PS-11341SY193126CS-0153803EN300-99565

Database identifiers

CAS: 111477-98-6
PubChem CID: 15205373
DTXSID: DTXSID40569984
EC Number: 817-305-7
Nikkaji: J3.605.186H

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)
storage temp.: 2 · 2-8°C
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H302-H335-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2932990090 · 2932990090

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

hs_code: 2932990090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H302-H335-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P