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302912-34-1 molecular structure
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1-ethynyl-2,4-difluorobenzene

ChemBase ID: 54988
Molecular Formular: C8H4F2
Molecular Mass: 138.1141664
Monoisotopic Mass: 138.02810657
SMILES and InChIs

SMILES:
c1(c(cc(cc1)F)F)C#C
Canonical SMILES:
C#Cc1ccc(cc1F)F
InChI:
InChI=1S/C8H4F2/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H
InChIKey:
HRUJQXRGWQWYDH-UHFFFAOYSA-N

Cite this record

CBID:54988 http://www.chembase.cn/molecule-54988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethynyl-2,4-difluorobenzene
IUPAC Traditional name
1-ethynyl-2,4-difluorobenzene
Synonyms
1-Ethynyl-2,4-difluorobenzene
1-Ethynyl-2,4-difluorobenzene
1-乙炔基-2,4-二氟苯
CAS Number
302912-34-1
MDL Number
MFCD02093726
PubChem SID
162059751
24879558
PubChem CID
5063820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5063820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4094849  LogD (pH = 7.4) 2.4094849 
Log P 2.4094849  Molar Refractivity 31.6631 cm3
Polarizability 12.289369 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
29-32 °C(lit.) expand Show data source
Flash Point
33 °C expand Show data source
91.4 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1325 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
Hazard Class
4.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1325 4.1/PG 3 expand Show data source
Purity
94% expand Show data source
97% expand Show data source
Linear Formula
HC≡CC6H3F2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 556440 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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