CAS 302912-28-3|1-(3,4-difluorophenyl)-2,2,2-trifluoroethanone|1-(3,4-difluorophenyl)-2,2,2-trifluoroethan-1-one|2,2,2,3',4'-Pentafluoroacetophenone|2,2,2,3′,4′-五氟苯乙酮|2,2,2,3′,4′-Pentafluor...

Molecular Formula

C₈H₃F₅O

Molecular Mass

210.100836

Exact Mass

210.01040582

InChI

InChI=1S/C8H3F5O/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3H

InChIKey

WEKSIOBQIQXAEE-UHFFFAOYSA-N

Canonic Smiles

O=C(C(F)(F)F)c1ccc(c(c1)F)F

Isomeric Smiles

O=C(c1cc(c(cc1)F)F)C(F)(F)F

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.9486258

LogD (pH = 7.4)

2.9486258

Log P

2.9486258

Molar Refractivity

37.9038

Polarizability

13.368046

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

3664840

IUPAC Traditional name

1-(3,4-difluorophenyl)-2,2,2-trifluoroethanone

IUPAC name

1-(3,4-difluorophenyl)-2,2,2-trifluoroethan-1-one

Synonyms

2,2,2,3',4'-Pentafluoroacetophenone2,2,2,3′,4′-五氟苯乙酮2,2,2,3′,4′-Pentafluoroacetophenone

MDL Number

CAS Number

PubChem SID

MSDS Link

RID/ADR

UN 1993 3/PG 3

Safety Statements

Risk Statements

UN Number

1993

GHS Signal Word

Warning

German water hazard class

GHS Hazard statements

H226

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Hazard Class

Packing Group

Product Information

Purity

95%

98%

Linear Formula

F2C6H3COCF3

Physical Property

No Data Available

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No Data Available

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Sigma Aldrich

514624

Packaging
1 g in glass bottle

No Data Available

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Academic Data

PubChem

3664840

IUPAC Traditional name

1-(3,4-difluorophenyl)-2,2,2-trifluoroethanone

IUPAC name

1-(3,4-difluorophenyl)-2,2,2-trifluoroethan-1-one

Synonyms

2,2,2,3',4'-Pentafluoroacetophenone2,2,2,3′,4′-五氟苯乙酮2,2,2,3′,4′-Pentafluoroacetophenone

MDL Number

MFCD01319992

CAS Number

302912-28-3

PubChem SID

24873761162084665

Safety Information

Product Information

Purity

95%

98%

Linear Formula

F2C6H3COCF3

Physical Property

Sigma Aldrich

514624

Packaging
1 g in glass bottle

No Data Available

Click here to submit data

Molecule

ID:98213