CAS 445-27-2 o-Fluoroacetophenone (HCID 96744)

Overview

structure in first source

Names & identifiers

Preferred name: o-Fluoroacetophenone
IUPAC: 1-(2-fluorophenyl)ethanone
English name: 2'-Fluoroacetophenone
Molecular formula: C8H7FO
Molecular weight: 138.14

Names & synonyms

o-FluoroacetophenoneRefChem:871362'-Fluoroacetophenone445-27-21-(2-Fluorophenyl)ethanone1-(2-fluorophenyl)ethan-1-oneMFCD00000320Vonoprazan Impurity 311-acetyl-2-fluorobenzeneSCHEMBL13461Ethanone, 1-(2-fluorophenyl)-NSC-88297

Show more names

2-FLUOROACETOPHENONE2'-FluoroVonoprazan-041uoroacetophenone2-FluoracetophenonTAK438 Impurity 972-Acetylfluorobenzene

BP-12643Ethanone, 1-(fluorophenyl)-2'-Fluoro acetophenoneFluoroacetophenone12'fluoroacetophenoneEINECS 207-156-02`-FluoroacetophenoneVONOPRAZAN FUMA

Database identifiers

CAS: 445-27-2
PubChem CID: 96744
DTXSID: DTXSID50196200
UNII: DWR5A6AA5A
Nikkaji: J196.137C

Properties

Computed structural properties

XLogP: 1.6
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

Physicochemical properties

Melting point: 26 · 26-27C
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.: Sealed in dry,Room Temperature
solubility: Soluble in Acetone, Chloroform, Dichloromethane, Ethanol, Ethyl Acetate and Methanol.
form: Liquid
Specific Gravity: 1.121 · 1.121
color: Clear colorless to yellow
BRN: 2041344 · 2041344
InChI: InChI=1S/C8H7FO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
InChIKey: QMATYTFXDIWACW-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC=C1F)C
CAS DataBase Reference: 445 · 445-27-2(CAS DataBase Reference)
NIST Chemistry Reference: o-Fluoroacetophenone(445-27-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39-37
RIDADR: 1993 · 1993
WGK Germany: 3 · 3
HazardClass: IRRITANT
PackingGroup: III
HS Code: 29147090 · 29147090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 1993
hs_code: 29147090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39-37
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H315-H319
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Chemistry & industry

Applications

Uses2'-Fluoroacetophenone is used as starting reagent in the synthesis of ascididemin. It is used to produce 1-(2-piperidin-1-yl-phenyl)-ethanone by reaction with piperidine.

General DescriptionThe enantioselective reduction of 2′-fluoroacetophenone has been investigated.

Upstream & downstream products

Downstream products

5-Fluoro-1-tetralone 5-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile ethyl 2-amino-4-(2-fluorophenyl)thiophene-3-carboxylate N-[1-(2-Fluorophenyl)ethylidene]-4-methylbenzenesulfonamide 5-bromo-2-(2-fluorophenyl)-1H-indole N-Boc-3-Methyl-5-nitroindazole Ethanone, 1-(2-fluorophenyl)-2-(methylthio)-1-(2-Fluorophenyl)ethanamine hydrochloride 2'-(1-Piperidinyl)acetophenone

Suppliers100 total

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]

济南诚汇双达生物有限公司053158897070 15550412551

南京一化生物科技有限公司13429882898; 13429882898

Related reactions

41 records

New reaction record

HRID 30821As reactantuspto-grants-2008_09

HRID 114627As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 178048As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 405708As reactantuspto-grants-2014_06

HRID 517024As reactantuspto-grants-2015_08

HRID 530278As reactantuspto-grants-2016_05

HRID 553689As reactantuspto-grants-2011_11

HRID 553717As reactantuspto-grants-2011_11

Compound notes

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Basic information