CAS 455-36-7 3-Fluoroacetophenone (HCID 9967)

Names & identifiers

Preferred name: 3-Fluoroacetophenone
IUPAC: 1-(3-fluorophenyl)ethanone
English name: 3'-Fluoroacetophenone
Molecular formula: C8H7FO
Molecular weight: 138.14

Names & synonyms

3'-Fluoroacetophenone3-FLUOROACETOPHENONEEINECS 207-245-4NSC 88301RefChem:501928207-245-4455-36-71-(3-Fluorophenyl)ethanonem-Fluoroacetophenone1-(3-fluorophenyl)ethan-1-oneEthanone, 1-(3-fluorophenyl)-1-acetyl-3-fluorobenzene

Show more names

3-fluorohypnone3-fluoroacetohenone3'-Fluoroacetophenone99%

MFCD000003383/'-FluoroacetophenoneAcetophenone, 3'-fluoro-1-(3-fluoro-phenyl)-ethanone1-(3-Fluorophenyl)ethanone #NSC-88301AKOS000119793AC-3640

Database identifiers

CAS: 455-36-7
PubChem CID: 9967
DTXSID: DTXSID8073186
UNII: ETU68KSP9P
EC Number: 207-245-4
Nikkaji: J142.886A

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 133

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: -3 °C · -3°C
Boiling point: 81 °C9 · 81 °C9 mm Hg(lit.)
Density: 1.126 g/mL · 1.126 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.509(lit.)
Flash point: 177 °F · 177 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 1.126 · 1.126
color: Clear colorless to yellow
Water Solubility: Slightly soluble in water.
BRN: 907041 · 907041
InChI: 1S/C8H7FO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
InChIKey: HCEKGPAHZCYRBZ-UHFFFAOYSA-N
SMILES: CC(=O)c1cccc(F)c1
CAS DataBase Reference: 455 · 455-36-7(CAS DataBase Reference)
NIST Chemistry Reference: 1 · Ethanone, 1-(3-fluorophenyl)-(455-36-7)
EPA Substance Registry System: 1 · Ethanone, 1-(3-fluorophenyl)- (455-36-7)
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: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-36/37/39-27
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29143990 · 29143990
Storage Class: 10 · 10 - Combustible liquids
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 47 reports by companies from 6 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: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29143990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-36/37/39-27
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
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'-Fluoroacetophenone is used as raw material and intermediate in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs.

General DescriptionBioreduction of 3′-fluoroacetophenone by cells of Aspergillus terreus in phosphate buffer solution-glycerol has been reported.

Upstream & downstream products

Downstream products

2-Bromo-1-(3-fluorophenyl)ethan-1-one 3-Fluorobenzoylacetonitrile 3-Fluoroacetanilide 2-Butenoic acid, 3-(3-fluorophenyl)-, (E)- (9CI)3'-Fluoro-3-phenylpropiophenone Ethanone, 1-(3-fluorophenyl)-2-(methylthio)-Piperazine, 1-[1-(3-fluorophenyl)ethyl]-(R)-N-[1-(3-Fluorophenyl)ethyl]methylamine 3'-Fluoro-2-methylpropiophenone (S)-tert-butyl 3-(3-aMino-5-(3-fluorophenyl)thiophene-2-carboxaMido)piperidine-1-carboxylate

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

54 records

New reaction record

HRID 30153As reactantuspto-grants-2008_09

HRID 120525As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 123445As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 175035As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 180485As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 299832As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 353218As reactantuspto-grants-2004_06

HRID 354238As reactantuspto-grants-2004_06

Compound notes

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Basic information