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135192-53-9 molecular structure
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pentafluorophenyl chloromethanethioate

ChemBase ID: 146239
Molecular Formular: C7ClF5OS
Molecular Mass: 262.584316
Monoisotopic Mass: 261.9278544
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)F)F)F)F)OC(=S)Cl
Canonical SMILES:
ClC(=S)Oc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C7ClF5OS/c8-7(15)14-6-4(12)2(10)1(9)3(11)5(6)13
InChIKey:
DKFQHZNKNWNZCO-UHFFFAOYSA-N

Cite this record

CBID:146239 http://www.chembase.cn/molecule-146239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl chloromethanethioate
IUPAC Traditional name
pentafluorophenyl chloromethanethioate
Synonyms
Pentafluorophenyl chlorothionoformate
氯代二硫代甲酸五氟苯基酯
CAS Number
135192-53-9
MDL Number
MFCD00075405
PubChem SID
24861540
162240438
PubChem CID
5214725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
347973 external link Add to cart Please log in.
Data Source Data ID
PubChem 5214725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 4.190613  Molar Refractivity 46.9763 cm3
Polarizability 17.345016 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 4.190613  LogD (pH = 7.4) 4.190613 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
98-102 °C/50 mmHg(lit.) expand Show data source
Flash Point
188.6 °F expand Show data source
87 °C expand Show data source
Density
1.635 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.481(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
96% expand Show data source
Linear Formula
ClC(S)OC6F5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 347973 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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