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51624-21-6 molecular structure
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bromo(13C)methane

ChemBase ID: 137908
Molecular Formular: CH3Br
Molecular Mass: 95.93117484
Monoisotopic Mass: 94.94516693
SMILES and InChIs

SMILES:
[13CH3]Br
Canonical SMILES:
[13CH3]Br
InChI:
InChI=1S/CH3Br/c1-2/h1H3/i1+1
InChIKey:
GZUXJHMPEANEGY-OUBTZVSYSA-N

Cite this record

CBID:137908 http://www.chembase.cn/molecule-137908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromo(13C)methane
IUPAC Traditional name
bromo(13C)methane
Synonyms
Methyl-13C bromide
Bromomethane-13C
甲基溴-13C
溴甲烷-13C
CAS Number
51624-21-6
MDL Number
MFCD00083909
Beilstein Number
2231126
PubChem SID
162232169
24866012
PubChem CID
16212689

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
415561 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212689 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.02151  LogD (pH = 7.4) 1.02151 
Log P 1.02151  Molar Refractivity 14.2958 cm3
Polarizability 5.54935 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
-94 °C(lit.) expand Show data source
Boiling Point
4 °C(lit.) expand Show data source
Auto Ignition Point
996 °F expand Show data source
Density
1.73 g/mL at 0 °C(lit.) expand Show data source
Vapor Pressure
1420 mmHg ( 20 °C) expand Show data source
Vapor Density
3.3 (20 °C, vs air) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1062 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
2.3 expand Show data source
Risk Statements
23/25-36/37/38-48/20-50-59-68 expand Show data source
Safety Statements
15-27-36/39-38-45-59-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Explode Limits
16 % expand Show data source
GHS Hazard statements
H280-H301 + H331-H315-H319-H335-H341-H373-H400-H420 expand Show data source
GHS Precautionary statements
P261-P273-P281-P301 + P310-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1062 2.3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 95.93 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13CH3Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 415561 external link
Packaging
1 L in steel cylinder
500 mL in Sure-Pac™
Sure/Pac™ cylinder with brass 1/4" male NPT valve (500ml); Lecture bottle with brass CGA 110/180 valve (1L)
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.
Recommended products
Brass hose adapter Z146811 or brass body mini gas regulator Z513539 is recommended for 500mL size, brass regulator Z148504 is recommended for 1L size.
Legal Information
Sure/Pac is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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