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23351-79-3 molecular structure
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(1-13C)ethynylbenzene

ChemBase ID: 134752
Molecular Formular: C8H6
Molecular Mass: 103.12589484
Monoisotopic Mass: 103.05030503
SMILES and InChIs

SMILES:
C#[13C]c1ccccc1
Canonical SMILES:
C#[13C]c1ccccc1
InChI:
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H/i2+1
InChIKey:
UEXCJVNBTNXOEH-VQEHIDDOSA-N

Cite this record

CBID:134752 http://www.chembase.cn/molecule-134752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-13C)ethynylbenzene
IUPAC Traditional name
(1-13C)ethynylbenzene
Synonyms
Ethynyl-1-13C-benzene
Phenyl acetylene-1-13C
乙炔-1-13C-苯
苯乙炔-1-13C
CAS Number
23351-79-3
MDL Number
MFCD01075510
PubChem SID
162229028
PubChem CID
71308898

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
589381 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308898 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1240811  LogD (pH = 7.4) 2.1240811 
Log P 2.1240811  Molar Refractivity 31.2303 cm3
Polarizability 12.969005 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
142-144 °C(lit.) expand Show data source
Flash Point
31 °C expand Show data source
87.8 °F expand Show data source
Density
0.939 g/mL at 25 °C expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3295 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-36 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
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 3295 3/PG 3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 103.12 by atom % calculation expand Show data source
Linear Formula
C6H513C≡CH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 589381 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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