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55487-75-7 molecular structure
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iodo(13C)methane

ChemBase ID: 135936
Molecular Formular: CH3I
Molecular Mass: 142.93164484
Monoisotopic Mass: 142.93130293
SMILES and InChIs

SMILES:
[13CH3]I
Canonical SMILES:
[13CH3]I
InChI:
InChI=1S/CH3I/c1-2/h1H3/i1+1
InChIKey:
INQOMBQAUSQDDS-OUBTZVSYSA-N

Cite this record

CBID:135936 http://www.chembase.cn/molecule-135936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
iodo(13C)methane
IUPAC Traditional name
iodo(13C)methane
Synonyms
Methyl-13C,d iodide
Iodomethane-13C,d
Methyl Iodide-13C,d2
Iodomethane-13C,d2
Iodomethane-13C solution
Methyl-13C iodide
Iodomethane-13C
甲基碘-13C,d1
碘甲烷-13C,d1
甲基碘-13C,d2
碘甲烷-13C,d2
碘甲烷-13C 溶液
甲基碘-13C
碘甲烷-13C
CAS Number
55487-75-7
207507-22-0
4227-95-6
MDL Number
MFCD08702922
MFCD00001075
MFCD08702956
Beilstein Number
1697017
PubChem SID
162230207
24872247
24856740
PubChem CID
9989367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9989367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5555657  LogD (pH = 7.4) 1.5555657 
Log P 1.5555657  Molar Refractivity 19.4953 cm3
Polarizability 7.886128 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
-66.5 °C expand Show data source
-66.5 °C(lit.) expand Show data source
Boiling Point
42 °C(lit.) expand Show data source
Density
2.290 g/mL at 25 °C expand Show data source
2.312 g/mL at 25 °C expand Show data source
2.327 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.5293(lit.) expand Show data source
Vapor Pressure
6.35 psi ( 20 °C) expand Show data source
Vapor Density
4.89 (vs air) expand Show data source
Mass Shift
M+1 expand Show data source
M+2 expand Show data source
M+3 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2644 expand Show data source
2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
3 expand Show data source
Risk Statements
21-23/25-34-40-42/43-53 expand Show data source
21-23/25-37/38-40 expand Show data source
21-23/25-37/38-40-53 expand Show data source
22-38-40-48/20/22 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
36/37 expand Show data source
36/37-38-45 expand Show data source
36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H301-H312-H315-H331-H335-H351 expand Show data source
H302-H315-H319-H351-H373 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
P281-P305 + P351 + P338 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 2644 6.1/PG 1 expand Show data source
UN 2810 6.1/PG 3 expand Show data source
Concentration
1% in chloroform-d ("100%", 99.96 atom % D) expand Show data source
1% in chloroform-d (99.8 atom % D) expand Show data source
Grade
NMR reference standard expand Show data source
Isotopic Purity
98 atom % 13C expand Show data source
98 atom % D expand Show data source
99 atom % 13C expand Show data source
99 atom % 13C (iodomethane-13C) expand Show data source
Compostion
chromium (III) acetylacetonate, 0.2% expand Show data source
chromium(III) acetylacetonate, 0.2% expand Show data source
trimethyl phosphite, 1% expand Show data source
Contains
copper as stabilizer expand Show data source
Mol. Weight
mol wt 142.92 by atom % calculation expand Show data source
mol wt 143.91 by atom % calculation expand Show data source
mol wt 144.89 by atom % calculation expand Show data source
NMR tube O.D. × L
3 mm × 8 in. expand Show data source
6.5 mm × 8 in. expand Show data source
Linear Formula
13CH3I expand Show data source
D13CH2I expand Show data source
H13CD2I expand Show data source
Empirical Formula (Hill Notation)
13CH3I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 277185 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.
5 g in glass bottle
Sigma Aldrich - 652415 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.
Sigma Aldrich - 703346 external link
Features and Benefits
Indirect detection test
Sigma Aldrich - 639257 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.
Sigma Aldrich - 487155 external link
Features and Benefits
Indirect detection test

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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