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53655-21-3 molecular structure
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1-chloro(1-13C)benzene

ChemBase ID: 134777
Molecular Formular: C6H5Cl
Molecular Mass: 113.54955484
Monoisotopic Mass: 113.01133268
SMILES and InChIs

SMILES:
c1cc[13c](cc1)Cl
Canonical SMILES:
Cl[13c]1ccccc1
InChI:
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i6+1
InChIKey:
MVPPADPHJFYWMZ-PTQBSOBMSA-N

Cite this record

CBID:134777 http://www.chembase.cn/molecule-134777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro(1-13C)benzene
IUPAC Traditional name
1-chloro(1-13C)benzene
Synonyms
Chlorobenzene-1-13C
氯苯-1-13C
CAS Number
53655-21-3
MDL Number
MFCD01075590
PubChem SID
162229053
PubChem CID
66995321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
587958 external link Add to cart Please log in.
Data Source Data ID
PubChem 66995321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5772905  LogD (pH = 7.4) 2.5772905 
Log P 2.5772905  Molar Refractivity 30.8628 cm3
Polarizability 12.187332 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
-45 °C(lit.) expand Show data source
Boiling Point
132 °C(lit.) expand Show data source
Flash Point
27 °C expand Show data source
80.6 °F expand Show data source
Density
1.116 g/mL at 25 °C expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1134 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-20-51/53 expand Show data source
Safety Statements
24/25-61 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H332-H411 expand Show data source
GHS Precautionary statements
P273 expand Show data source
RID/ADR
UN 1134 3/PG 3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 113.54 by atom % calculation expand Show data source
Linear Formula
13CC5H5Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 587958 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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