2-chloro-2-(2H3)methyl(2H6)propane

• ChemBase ID: 145905
• Molecular Formular: C4H9Cl
• Molecular Mass: 92.56726
• Monoisotopic Mass: 92.03927797
• SMILES: CC(C)(C)Cl
• Canonical SMILES: CC(Cl)(C)C
• InChI: InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3
• InChIKey: NBRKLOOSMBRFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-(^2H₃)methyl(^2H₆)propane
• IUPAC Traditional name: 2-chloro-2-(^2H₃)methyl(^2H₆)propane
• Synonyms: tert-Butyl-d9 chloride; 2-Chloro-2-methylpropane-d9; 叔丁基氯-d9; 2-氯-2-甲基丙烷-d9

Database IDs

• CAS Number: 918-20-7
• EC Number: 213-041-6
• MDL Number: MFCD00055681
• PubChem SID: 162240105; 24851191
• PubChem CID: 13517

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8899745
• LogD (pH = 7.4): 1.8899745
• Log P: 1.8899745
• Molar Refractivity: 25.1179 cm^3
• Polarizability: 9.915239 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25 °C(lit.)
• Boiling Point: 51-52 °C(lit.)
• Flash Point: -23 °C; -9.4 °F
• Density: 0.933 g/mL at 25 °C
• Refractive Index: n20/D 1.3819(lit.)
• Vapor Pressure: 5.11 psi ( 20 °C)
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1127
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 7/9-16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• RID/ADR: UN 1127 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 101.53 by atom % calculation
• Linear Formula: (CD3)3CCl

DETAILS

Sigma Aldrich - 185949

Packaging
1, 5 g in ampule
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