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109613-00-5 molecular structure
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4-acetylphenyl trifluoromethanesulfonate

ChemBase ID: 149478
Molecular Formular: C9H7F3O4S
Molecular Mass: 268.2096896
Monoisotopic Mass: 268.00171436
SMILES and InChIs

SMILES:
CC(=O)c1ccc(cc1)OS(=O)(=O)C(F)(F)F
Canonical SMILES:
CC(=O)c1ccc(cc1)OS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3
InChIKey:
RUMMIUOXQGFCEP-UHFFFAOYSA-N

Cite this record

CBID:149478 http://www.chembase.cn/molecule-149478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-acetylphenyl trifluoromethanesulfonate
IUPAC Traditional name
4-acetylphenyl trifluoromethanesulfonate
Synonyms
4-Acetylphenyl triflate
4-Acetylphenyl trifluoromethanesulfonate
三氟甲基磺酸对乙酰基苯酯
4-乙酰苯基三氟甲烷磺酸酯
CAS Number
109613-00-5
MDL Number
MFCD00191706
PubChem SID
162243643
24866552
PubChem CID
2769355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
424110 external link Add to cart Please log in.
Data Source Data ID
PubChem 2769355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.020998  H Acceptors
H Donor LogD (pH = 5.5) 2.7416039 
LogD (pH = 7.4) 2.7416039  Log P 2.7416039 
Molar Refractivity 51.6446 cm3 Polarizability 20.41414 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
75-76 °C/0.35 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.418 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.47(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
23/24/25-36/37/38-40 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335-H351 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
99% expand Show data source
Linear Formula
CF3SO3C6H4COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 424110 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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