bromo(13C)methane

• ChemBase ID: 137908
• Molecular Formular: CH3Br
• Molecular Mass: 95.93117484
• Monoisotopic Mass: 94.94516693
• SMILES: [13CH3]Br
• Canonical SMILES: [13CH3]Br
• InChI: InChI=1S/CH3Br/c1-2/h1H3/i1+1
• InChIKey: GZUXJHMPEANEGY-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(^1^3C)methane
• IUPAC Traditional name: bromo(^1^3C)methane
• Synonyms: Methyl-13C bromide; Bromomethane-13C; 甲基溴-13C; 溴甲烷-13C

Database IDs

• CAS Number: 51624-21-6
• MDL Number: MFCD00083909
• Beilstein Number: 2231126
• PubChem SID: 24866012; 162232169
• PubChem CID: 16212689

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.02151
• LogD (pH = 7.4): 1.02151
• Log P: 1.02151
• Molar Refractivity: 14.2958 cm^3
• Polarizability: 5.54935 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -94 °C(lit.)
• Boiling Point: 4 °C(lit.)
• Auto Ignition Point: 996 °F
• Density: 1.73 g/mL at 0 °C(lit.)
• Vapor Pressure: 1420 mmHg ( 20 °C)
• Vapor Density: 3.3 (20 °C, vs air)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1062
• German water hazard class: 3
• Hazard Class: 2.3
• Risk Statements: 23/25-36/37/38-48/20-50-59-68
• Safety Statements: 15-27-36/39-38-45-59-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: 16 %
• GHS Hazard statements: H280-H301 + H331-H315-H319-H335-H341-H373-H400-H420
• GHS Precautionary statements: P261-P273-P281-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1062 2.3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 95.93 by atom % calculation
• Empirical Formula (Hill Notation): 13CH3Br

DETAILS

Sigma Aldrich - 415561

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