1-(3-Fluoro-4-methoxyphenyl)ethan-1-one (HCID 96828)

Names & identifiers

Preferred name: 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one
IUPAC: 1-(3-fluoro-4-methoxyphenyl)ethanone
English name: 3-Fluoro-4-methoxyacetophenone
Molecular formula: C9H9FO2
Molecular weight: 168.16

Names & synonyms

455-91-41-(3-Fluoro-4-methoxyphenyl)ethanone1-(3-Fluoro-4-methoxyphenyl)ethan-1-oneDTXSID30196541EINECS 207-253-8NSC 89731RefChem:423801DTXCID70119032207-253-83'-Fluoro-4'-methoxyacetophenone3-Fluoro-4-methoxyacetophenoneMFCD00026219

Show more names

Deracoxib 3-FMAPBUTTPARK 153\33-60Deracoxib Impurity 13-FLURO-4-METHOXYACETOPHENONE3'-FLUORO-4-METHOXYACETOPHENONE3’-Fluoro-4’-methyoxyacetophenone3'-Fluoro-4'-methoxyacetophenone98%3'-Fluoro-4'-methoxyacetophenone>

Ethanone, 1-(3-fluoro-4-methoxyphenyl)-Acetophenone, 3'-fluoro-4'-methoxy-3'-Fluoro-4'methoxyacetophenoneSTK036599CS-W0178111-acetyl-3-fluoro-4-methoxybenzene3 inverted exclamation mark -Fluoro-4 inverted exclamation mark -methoxyacetophenone1-(3-fluoro-4-methoxy-phenyl)ethanone

Database identifiers

CAS: 455-91-4
PubChem CID: 96828
DTXSID: DTXSID30196541
EC Number: 207-253-8
Nikkaji: J196.163B

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 170

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 92 · 92-94 °C(lit.)
Boiling point: 147 · 147-148 °C20 mm Hg(lit.)
Density: 1.141 · 1.1410 (estimate)
Flash point: 147 · 147-148°C/20mm
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Almost white
BRN: 2084062 · 2084062
InChI: 1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
InChIKey: LQASUDVYVOFKNK-UHFFFAOYSA-N
SMILES: COc1ccc(cc1F)C(C)=O
CAS DataBase Reference: 455 · 455-91-4(CAS DataBase Reference)
NIST Chemistry Reference: 3 · Acetophenone, 3'-fluoro-4'-methoxy-(455-91-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2914790090 · 2914790090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 102 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2914790090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3’-Fluoro-4’methoxyacetophenone is used in the synthesis chalcones,

General Description3′-Fluoro-4′-methoxyacetophenone can be prepared by Friedel-Crafts reaction of o-fluoroanisole with acetic anhydride.

Preparation methods

PreparationObtained by fluorination of 4-methoxyacetophenone with manganese (IV) tetrafluoride formed in situ using manganese (IV) dioxide and pyridinium polyhydrogenofluoride under very mild conditions.