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1099597-75-7 molecular structure
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2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl chloride

ChemBase ID: 32047
Molecular Formular: C7H2Cl2F3NO
Molecular Mass: 243.9980896
Monoisotopic Mass: 242.94655371
SMILES and InChIs

SMILES:
C(=O)(c1c(ncc(c1)C(F)(F)F)Cl)Cl
Canonical SMILES:
ClC(=O)c1cc(cnc1Cl)C(F)(F)F
InChI:
InChI=1S/C7H2Cl2F3NO/c8-5-4(6(9)14)1-3(2-13-5)7(10,11)12/h1-2H
InChIKey:
CEQQAPUZEUIPCH-UHFFFAOYSA-N

Cite this record

CBID:32047 http://www.chembase.cn/molecule-32047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl chloride
IUPAC Traditional name
2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl chloride
Synonyms
2-Chloro-5-(trifluoromethyl)pyridine-3-carbonyl chloride
2-Chloro-5-(trifluoromethyl)pyridine-3-carbonyl chloride
CAS Number
1099597-75-7
MDL Number
MFCD11226642
PubChem SID
160995354
PubChem CID
37863460

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 37863460 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6485562  LogD (pH = 7.4) 2.6485562 
Log P 2.6485562  Molar Refractivity 46.8556 cm3
Polarizability 16.781118 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.585 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.496 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) 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
23/24/25-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H2Cl2F3NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 734942 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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