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57742-41-3 molecular structure
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[chloro(13C)methyl]benzene

ChemBase ID: 151229
Molecular Formular: C7H7Cl
Molecular Mass: 127.57613484
Monoisotopic Mass: 127.02698274
SMILES and InChIs

SMILES:
c1ccc(cc1)[13CH2]Cl
Canonical SMILES:
Cl[13CH2]c1ccccc1
InChI:
InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i6+1
InChIKey:
KCXMKQUNVWSEMD-PTQBSOBMSA-N

Cite this record

CBID:151229 http://www.chembase.cn/molecule-151229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[chloro(13C)methyl]benzene
IUPAC Traditional name
[chloro(13C)methyl]benzene
Synonyms
α-Chlorotoluene-α-13C
Benzyl chloride-α-13C
α-氯甲苯-α-13C
氯苄-α-13C
CAS Number
57742-41-3
MDL Number
MFCD00000890
PubChem SID
24857342
162245385
PubChem CID
13000197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
288470 external link Add to cart Please log in.
Data Source Data ID
PubChem 13000197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.560488  LogD (pH = 7.4) 2.560488 
Log P 2.560488  Molar Refractivity 35.9249 cm3
Polarizability 13.9815035 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
-43 °C(lit.) expand Show data source
Boiling Point
177-181 °C(lit.) expand Show data source
Flash Point
165.2 °F expand Show data source
74 °C expand Show data source
Density
1.109 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.538(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
1738 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
2 expand Show data source
Risk Statements
45-22-23-37/38-41-48/22 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H331-H335-H350-H373 expand Show data source
GHS Precautionary statements
P201-P261-P280-P305 + P351 + P338-P311 expand Show data source
RID/ADR
UN 1738 6.1/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 127.57 by atom % calculation expand Show data source
Linear Formula
C6H513CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 288470 external link
Packaging
1 g in ampule
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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