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622-76-4 molecular structure
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but-1-yn-1-ylbenzene

ChemBase ID: 112712
Molecular Formular: C10H10
Molecular Mass: 130.1864
Monoisotopic Mass: 130.07825032
SMILES and InChIs

SMILES:
CCC#Cc1ccccc1
Canonical SMILES:
CCC#Cc1ccccc1
InChI:
InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2H2,1H3
InChIKey:
FFFMSANAQQVUJA-UHFFFAOYSA-N

Cite this record

CBID:112712 http://www.chembase.cn/molecule-112712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
but-1-yn-1-ylbenzene
IUPAC Traditional name
but-1-yn-1-ylbenzene
Synonyms
1-PHENYL-1-BUTYNE
1-Butynylbenzene
1-Phenyl-1-butyne
Ethyl phenyl acetylene
1-丁炔苯
1-苯基-1-丁炔
CAS Number
622-76-4
EC Number
210-752-3
MDL Number
MFCD00039945
Beilstein Number
1903397
PubChem SID
24860996
162098376
PubChem CID
69328

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69328 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4050798  LogD (pH = 7.4) 3.4050798 
Log P 3.4050798  Molar Refractivity 41.3321 cm3
Polarizability 16.66162 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
201-203°C expand Show data source
73-75 °C/4 mmHg(lit.) expand Show data source
Flash Point
156.2 °F expand Show data source
68°C(154°F) expand Show data source
69 °C expand Show data source
Density
0.916 g/mL at 25 °C(lit.) expand Show data source
0.918 expand Show data source
Refractive Index
1.5520 expand Show data source
n20/D 1.551(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H227 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5C≡CC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225463 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 341797 external link
Packaging
5, 10, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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