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4250-81-1 molecular structure
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pent-1-yn-1-ylbenzene

ChemBase ID: 111861
Molecular Formular: C11H12
Molecular Mass: 144.21298
Monoisotopic Mass: 144.09390038
SMILES and InChIs

SMILES:
CCCC#Cc1ccccc1
Canonical SMILES:
CCCC#Cc1ccccc1
InChI:
InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3H2,1H3
InChIKey:
DEGIOKWPYFOHGH-UHFFFAOYSA-N

Cite this record

CBID:111861 http://www.chembase.cn/molecule-111861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pent-1-yn-1-ylbenzene
IUPAC Traditional name
pent-1-yn-1-ylbenzene
Synonyms
1-PHENYL-1-PENTYNE
Phenyl n-propyl acetylene
1-Phenyl-1-pentyne
1-苯基-1-戊炔
CAS Number
4250-81-1
EC Number
224-211-4
MDL Number
MFCD00039959
Beilstein Number
1853156
PubChem SID
162096889
PubChem CID
77923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8496485  LogD (pH = 7.4) 3.8496485 
Log P 3.8496485  Molar Refractivity 45.9331 cm3
Polarizability 18.508266 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)
Boiling Point
213°C expand Show data source
213-215°C expand Show data source
Flash Point
82°C(179°F) expand Show data source
Density
0.903 g/ml expand Show data source
0.906 expand Show data source
Refractive Index
1.5413 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H227 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05221411 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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