2-Fluoro-1-phenylethan-1-one

HCID 9947

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Basic information

CAS: 450-95-3
Standard SMILES: O=C(CF)c1ccccc1
InChIKey: YOMBUJAFGMOIGS-UHFFFAOYSA-N
Molecular formula: C8H7FO
Average molar mass: 138.14 g/mol
Monoisotopic mass: 138.04809306

Names & identifiers

Preferred name: 2-Fluoro-1-phenylethan-1-one
IUPAC: 2-fluoro-1-phenylethanone
English name: 2'-Fluoroacetophenone
Molecular formula: C8H7FO
Molecular weight: 138.14

Names & synonyms

2-Fluoro-1-phenylethanone2-Fluoro-1-phenylethan-1-oneRefChem:472160207-190-62-Fluoroacetophenone450-95-3Phenacyl fluorideEthanone, 2-fluoro-1-phenyl-alpha-FluoroacetophenoneACETOPHENONE, 2-FLUORO-MFCD08461612fluoroacetophenone

Show more names

α-FluoroacetophenoneO-FLUOROACETOPHENONELABOTEST-BB LT01148268omega-Fluoroacetophenone1-Phenyl-2-fluoroethanone

2-fluoro-1-phenyl-ethanone1-Fluoroacetophenonefluoromethyl phenyl ketoneEINECS 207-190-6BRN 1858991fluoro-acetophenone(fluoroacetyl)benzene2-fluoro acetophenone

Database identifiers

CAS: 450-95-3
PubChem CID: 9947
DTXSID: DTXSID90196360
UNII: AJ3PQL86NX
EC Number: 207-190-6
Nikkaji: J55.029I

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 116

Experimental & physicochemical properties

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 26 · 26-27
Boiling point: 187 · 187-189 °C(lit.)
Density: 1.137 g/mL · 1.137 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.507(lit.)
Flash point: 143 °F · 143 °F
storage temp.: 2 · Storage temp. 2-8°C
form: fused solid
color: Off-white
InChI: InChI=1S/C8H7FO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: YOMBUJAFGMOIGS-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC=C1)CF
CAS DataBase Reference: 450 · 450-95-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi,F
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29147000 · 29147000

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (50%): Combustible liquid [Warning Flammable liquids]

P210, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.