chloro(2H3)methane

• ChemBase ID: 147552
• Molecular Formular: CH3Cl
• Molecular Mass: 50.48752
• Monoisotopic Mass: 49.99232778
• SMILES: CCl
• Canonical SMILES: CCl
• InChI: InChI=1S/CH3Cl/c1-2/h1H3
• InChIKey: NEHMKBQYUWJMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(^2H₃)methane
• IUPAC Traditional name: chloro(^2H₃)methane
• Synonyms: Methyl-d3 chloride; Chloromethane-d3; 甲基氯-d3; 氯甲烷-d3

Database IDs

• CAS Number: 1111-89-3
• MDL Number: MFCD00084130
• PubChem SID: 162241740; 24872405
• PubChem CID: 136858

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: 4.424428 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(lit.)
• Boiling Point: -24.2 °C(lit.)
• Auto Ignition Point: 1169 °F
• Density: 0.97 g/mL at 25 °C(lit.)
• Vapor Pressure: 3796 mmHg ( 20 °C)
• Vapor Density: 1.74 (vs air)
• 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

• Purity: 99% (CP)
• Isotopic Purity: 99.5 atom % D
• Linear Formula: CD3Cl

DETAILS

Sigma Aldrich - 488550

Other Notes
We are in the process of phasing-out the CGA 110/170 valves in favor of CGA 110/180 valves. Some stock of cylinders with CGA 110/170 valves may still exist. Please use adapters Z147095-1EA (brass) or Z147125-1EA (stainless steel) to utilize with a CGA 180 regulator.
Packaging
1 L in steel cylinder
Lecture bottle with brass CGA 110/170 valve
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
Stainless steel control valves Z146951 or Z187224