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35656-93-0 molecular structure
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1-[bromo(2H2)methyl](2H5)benzene

ChemBase ID: 145910
Molecular Formular: C7H7Br
Molecular Mass: 171.03448
Monoisotopic Mass: 169.97311222
SMILES and InChIs

SMILES:
c1ccc(cc1)CBr
Canonical SMILES:
BrCc1ccccc1
InChI:
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey:
AGEZXYOZHKGVCM-UHFFFAOYSA-N

Cite this record

CBID:145910 http://www.chembase.cn/molecule-145910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[bromo(2H2)methyl](2H5)benzene
IUPAC Traditional name
1-[bromo(2H2)methyl](2H5)benzene
Synonyms
α-Bromotoluene-d7
Benzyl bromide-d7
α-溴甲苯-d7
溴苄-d7
CAS Number
35656-93-0
MDL Number
MFCD01075417
PubChem SID
162240110
24871681
PubChem CID
12217704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
480436 external link Add to cart Please log in.
Data Source Data ID
PubChem 12217704 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 14.8276005 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
188.6 °F expand Show data source
87 °C expand Show data source
Density
1.497 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.574(lit.) expand Show data source
Mass Shift
M+7 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314-H315-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 177.94 by atom % calculation expand Show data source
Linear Formula
C6D5CD2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 480436 external link
Packaging
5 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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