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52809-76-4 molecular structure
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2-bromo(1,1,1,3,3,3-2H6)propane

ChemBase ID: 135533
Molecular Formular: C3H7Br
Molecular Mass: 122.99168
Monoisotopic Mass: 121.97311222
SMILES and InChIs

SMILES:
CC(C)Br
Canonical SMILES:
CC(Br)C
InChI:
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3
InChIKey:
NAMYKGVDVNBCFQ-UHFFFAOYSA-N

Cite this record

CBID:135533 http://www.chembase.cn/molecule-135533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo(1,1,1,3,3,3-2H6)propane
IUPAC Traditional name
2-bromo(1,1,1,3,3,3-2H6)propane
Synonyms
2-Bromopropane-1,1,1,3,3,3-d6
2-溴丙烷-1,1,1,3,3,3-d6
CAS Number
52809-76-4
MDL Number
MFCD00142883
PubChem SID
162229807
PubChem CID
10558644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
680176 external link Add to cart Please log in.
Data Source Data ID
PubChem 10558644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.794893  LogD (pH = 7.4) 1.794893 
Log P 1.794893  Molar Refractivity 23.4632 cm3
Polarizability 9.06064 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)
Flash Point
19 °C expand Show data source
66.2 °F expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2344 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
60-11-48/20-66 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H360-H373 expand Show data source
GHS Precautionary statements
P201-P210-P308 + P313 expand Show data source
RID/ADR
UN 2344 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Linear Formula
(CD3)2CHBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680176 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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