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62802-42-0 molecular structure
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2-chloro-5-fluoropyrimidine

ChemBase ID: 21471
Molecular Formular: C4H2ClFN2
Molecular Mass: 132.5234832
Monoisotopic Mass: 131.98905397
SMILES and InChIs

SMILES:
c1(ncc(cn1)F)Cl
Canonical SMILES:
Fc1cnc(nc1)Cl
InChI:
InChI=1S/C4H2ClFN2/c5-4-7-1-3(6)2-8-4/h1-2H
InChIKey:
AGYUQBNABXVWMS-UHFFFAOYSA-N

Cite this record

CBID:21471 http://www.chembase.cn/molecule-21471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-fluoropyrimidine
IUPAC Traditional name
2-chloro-5-fluoropyrimidine
Synonyms
2-Chloro-5-fluoro-1,3-diazine
2-Chloro-5-fluoropyrimidine
5-Fluoro-2-chloropyrimidine
2-Chloro-5-fluoropyrimidine
2-氯-5-氟嘧啶
CAS Number
62802-42-0
MDL Number
MFCD03788197
PubChem SID
24883860
160984778
PubChem CID
583466

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1009878  LogD (pH = 7.4) 1.1009878 
Log P 1.1009878  Molar Refractivity 28.4373 cm3
Polarizability 10.398944 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colorless liquid expand Show data source
Boiling Point
149-162°C expand Show data source
Flash Point
149 °F expand Show data source
65 °C expand Show data source
65°C expand Show data source
65°C(149°F) expand Show data source
Density
1.073 expand Show data source
1.073 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5030 expand Show data source
n20/D 1.503(lit.) expand Show data source
Hydrophobicity(logP)
0.596 expand Show data source
Storage Warning
Corrosive/Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3267 expand Show data source
UN3267 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-34 expand Show data source
Safety Statements
20-23-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314-H318-H227 expand Show data source
H302-H314 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
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 3267 8/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H2ClFN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 651753 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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