chloro(12C)methane

• ChemBase ID: 134897
• Molecular Formular: CH3Cl
• Molecular Mass: 50.47682
• Monoisotopic Mass: 49.99232778
• SMILES: [12CH3]Cl
• Canonical SMILES: [12CH3]Cl
• InChI: InChI=1S/CH3Cl/c1-2/h1H3/i1+0
• InChIKey: NEHMKBQYUWJMIP-IGMARMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(^1^2C)methane
• IUPAC Traditional name: chloro(^1^2C)methane
• Synonyms: Chloromethane-12C,d3; 氯甲烷-12C,d3

Database IDs

• PubChem SID: 162229173
• PubChem CID: 71308970

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.8360148
• LogD (pH = 7.4): 0.8360148
• Log P: 0.8360148
• Molar Refractivity: 11.3123 cm^3
• Polarizability: 4.4298444 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -97 °C
• Boiling Point: -24.2 °C(lit.)
• Density: 0969 g/mL
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Highly flammable (F+); Harmful (Xn)
• UN Number: 1063
• German water hazard class: 2
• Hazard Class: 2.1
• Risk Statements: 12-40-48/20
• Safety Statements: 9-16-33
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280-H351-H373
• GHS Precautionary statements: P210-P281-P410 + P403
• RID/ADR: UN 1063 2.1

Product Information

• Isotopic Purity: 98 atom % D; 99.99 atom % 12C
• Mol. Weight: mol wt 53.45 (atom % calculation)
• Empirical Formula (Hill Notation): CD3Cl

DETAILS

Sigma Aldrich - 597287

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.