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83552-81-2 molecular structure
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2-phenyl(1-13C)acetonitrile

ChemBase ID: 138677
Molecular Formular: C8H7N
Molecular Mass: 118.14053484
Monoisotopic Mass: 118.06120407
SMILES and InChIs

SMILES:
c1ccc(cc1)C[13C]#N
Canonical SMILES:
N#[13C]Cc1ccccc1
InChI:
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2/i7+1
InChIKey:
SUSQOBVLVYHIEX-CDYZYAPPSA-N

Cite this record

CBID:138677 http://www.chembase.cn/molecule-138677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl(1-13C)acetonitrile
IUPAC Traditional name
2-phenyl(1-13C)acetonitrile
Synonyms
Phenyl(acetonitrile-1-13C)
Benzyl cyanide-(cyano-13C)
苯基(乙腈-1-13C)
苄腈-氰基-13C
CAS Number
83552-81-2
MDL Number
MFCD00084033
PubChem SID
24872230
162232928
PubChem CID
12214622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
486965 external link Add to cart Please log in.
Data Source Data ID
PubChem 12214622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.333496  H Acceptors
H Donor LogD (pH = 5.5) 1.6689429 
LogD (pH = 7.4) 1.6689429  Log P 1.6689429 
Molar Refractivity 36.3449 cm3 Polarizability 13.868037 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-24 °C(lit.) expand Show data source
Boiling Point
233-234 °C(lit.) expand Show data source
Flash Point
102 °C expand Show data source
215.6 °F expand Show data source
Density
1.024 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.523(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2470 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-24-26 expand Show data source
Safety Statements
28-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H330 expand Show data source
GHS Precautionary statements
P260-P280-P284-P301 + P310-P310 expand Show data source
RID/ADR
UN 2470 6.1/PG 3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 118.14 by atom % calculation expand Show data source
Linear Formula
C6H5CH213CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 486965 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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