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655-26-5 molecular structure
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1-(3-bromophenyl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 97627
Molecular Formular: C8H4BrF3O
Molecular Mass: 253.0159696
Monoisotopic Mass: 251.93976141
SMILES and InChIs

SMILES:
O=C(c1cccc(c1)Br)C(F)(F)F
Canonical SMILES:
Brc1cccc(c1)C(=O)C(F)(F)F
InChI:
InChI=1S/C8H4BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
InChIKey:
JOKNUXPHMQZTQB-UHFFFAOYSA-N

Cite this record

CBID:97627 http://www.chembase.cn/molecule-97627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(3-bromophenyl)-2,2,2-trifluoroethanone
Synonyms
3-Brom-α,α,α-trifluoracetophenon
3-Bromo-α,α,α-trifluoroacetophenone
3′-Bromo-2,2,2-trifluoroacetophenone
1-(3-Bromophenyl)-2,2,2-trifluoroethan-1-one
3'-Bromo-2,2,2-trifluoroacetophenone 98%
3-溴-α,α,α-三氟苯乙酮
3′-溴-2,2,2-三氟苯乙酮
CAS Number
655-26-5
MDL Number
MFCD00511232
Beilstein Number
2329910
PubChem SID
162084222
PubChem CID
14647442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14647442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4319746  LogD (pH = 7.4) 3.4319746 
Log P 3.4319746  Molar Refractivity 45.0938 cm3
Polarizability 16.644262 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
78°C/15mm expand Show data source
Density
1.637 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.504 expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97% expand Show data source
≥97.0% (GC) expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H4BrF3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 689238 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 715743 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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