iodo(13C)methane

• ChemBase ID: 135936
• Molecular Formular: CH3I
• Molecular Mass: 142.93164484
• Monoisotopic Mass: 142.93130293
• SMILES: [13CH3]I
• Canonical SMILES: [13CH3]I
• InChI: InChI=1S/CH3I/c1-2/h1H3/i1+1
• InChIKey: INQOMBQAUSQDDS-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iodo(^1^3C)methane
• IUPAC Traditional name: iodo(^1^3C)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

Database IDs

• CAS Number: 55487-75-7; 207507-22-0; 4227-95-6
• MDL Number: MFCD08702956; MFCD08702922; MFCD00001075
• Beilstein Number: 1697017
• PubChem SID: 162230207; 24856740; 24872247
• PubChem CID: 9989367

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5555657
• LogD (pH = 7.4): 1.5555657
• Log P: 1.5555657
• Molar Refractivity: 19.4953 cm^3
• Polarizability: 7.886128 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -66.5 °C; -66.5 °C(lit.)
• Boiling Point: 42 °C(lit.)
• Density: 2.290 g/mL at 25 °C; 2.312 g/mL at 25 °C; 2.327 g/mL at 25 °C
• Refractive Index: n20/D 1.5293(lit.)
• Vapor Pressure: 6.35 psi ( 20 °C)
• Vapor Density: 4.89 (vs air)
• Mass Shift: M+1; M+2; M+3

Safety Information

• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2644; 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; 3
• Risk Statements: 21-23/25-34-40-42/43-53; 21-23/25-37/38-40; 21-23/25-37/38-40-53; 22-38-40-48/20/22
• Safety Statements: 23-26-36/37/39-45; 36/37; 36/37-38-45; 36/37-45
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H301-H312-H315-H331-H335-H351; H302-H315-H319-H351-H373
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2644 6.1/PG 1; UN 2810 6.1/PG 3

Product Information

• Concentration: 1% in chloroform-d ("100%", 99.96 atom % D); 1% in chloroform-d (99.8 atom % D)
• Grade: NMR reference standard
• Isotopic Purity: 98 atom % 13C; 98 atom % D; 99 atom % 13C; 99 atom % 13C (iodomethane-13C)
• Compostion: chromium (III) acetylacetonate, 0.2%; chromium(III) acetylacetonate, 0.2%; trimethyl phosphite, 1%
• Contains: copper as stabilizer
• Mol. Weight: mol wt 142.92 by atom % calculation; mol wt 143.91 by atom % calculation; mol wt 144.89 by atom % calculation
• NMR tube O.D. × L: 3 mm × 8 in.; 6.5 mm × 8 in.
• Linear Formula: 13CH3I; D13CH2I; H13CD2I
• Empirical Formula (Hill Notation): 13CH3I

DETAILS

Sigma Aldrich - 277185

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

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

Features and Benefits
Indirect detection test

Sigma Aldrich - 639257

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

Features and Benefits
Indirect detection test