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69838-86-4 molecular structure
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[bromo(13C)methyl]benzene

ChemBase ID: 149763
Molecular Formular: C7H7Br
Molecular Mass: 172.02713484
Monoisotopic Mass: 170.97646706
SMILES and InChIs

SMILES:
c1ccc(cc1)[13CH2]Br
Canonical SMILES:
Br[13CH2]c1ccccc1
InChI:
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i6+1
InChIKey:
AGEZXYOZHKGVCM-PTQBSOBMSA-N

Cite this record

CBID:149763 http://www.chembase.cn/molecule-149763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[bromo(13C)methyl]benzene
IUPAC Traditional name
[bromo(13C)methyl]benzene
Synonyms
α-Bromotoluene-α-13C
Benzyl bromide-α-13C
α-溴甲苯-α-13C
溴苄-α-13C
CAS Number
69838-86-4
MDL Number
MFCD00083906
PubChem SID
162243925
24872377
PubChem CID
12217702

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
488194 external link Add to cart Please log in.
Data Source Data ID
PubChem 12217702 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7459831  LogD (pH = 7.4) 2.7459831 
Log P 2.7459831  Molar Refractivity 38.9084 cm3
Polarizability 14.812696 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
-3--1 °C(lit.) expand Show data source
Boiling Point
198-199 °C(lit.) expand Show data source
Flash Point
186.8 °F expand Show data source
86 °C expand Show data source
Density
1.446 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.575(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1737 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1737 6.1/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 172.02 by atom % calculation expand Show data source
Linear Formula
C6H513CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 488194 external link
Packaging
500 mg 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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