2-chloro-2-methylpropane

• ChemBase ID: 77897
• Molecular Formular: C4H9Cl
• Molecular Mass: 92.56726
• Monoisotopic Mass: 92.03927797
• SMILES: ClC(C)(C)C
• 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-methylpropane
• IUPAC Traditional name: tert-butyl chloride
• Synonyms: tert-BUTYL CHLORIDE; 2-Chloro-2-methylpropane; tert-Butyl chloride; 2-Chloro-2-methylpropane; 1,1-dimethylethyl chloride; 1-chloro-1,1-dimethylethane; chlorotrimethylmethane; trimethylchloromethane; t-butyl chloride; 2-Chloro-2-methylpropane; tert-Butyl chloride; 叔丁基氯; 氯代叔丁烷; 叔丁基氯

Database IDs

• CAS Number: 507-20-0
• EC Number: 208-066-4
• MDL Number: MFCD00000816
• Beilstein Number: 1730872
• Merck Index: 141562
• PubChem SID: 162042740; 24892801; 24846213; 24851847
• PubChem CID: 10486
• CHEMBL: 346997
• Chemspider ID: 10054
• Wikipedia Title: Tert-Butyl_chloride

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: 9.916564 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Sparingly sol in water, miscible with alcohol and ether
• Apperance: Colorless liquid
• Melting Point: -25 °C(lit.); -25°C; -26°C; -26°C
• Boiling Point: 50-52°C; 50-52°C; 51°C; 51-52 °C(lit.)
• Flash Point: -23 °C; -23 °C (closed cup); -27°C; -27°C(-16°F); -9 °C (open cup); -9.4 °F
• Auto Ignition Point: 540 °C
• Density: 0.84 g cm^-3; 0.846; 0.850; 0.851 g/mL at 25 °C(lit.)
• Refractive Index: 1.3848; 1.385; n20/D 1.385; n20/D 1.385(lit.)
• Vapor Pressure: 34.9 kPa (20 °C); 4.82 psi ( 20 °C)
• Vapor Density: 3.2 (vs air)

Safety Information

• Storage Warning: Highly Flammable/Hygroscopic/Store under Argon/Keep Cold
• RTECS: TX5040000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1127; UN1127
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; R:36/37/38; R12, R36/37/38
• Safety Statements: 7/9-16-29-33; 9-16-29-33; S:20-25-26-37/39; S7, S9, S16, S29, S33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• NFPA704:
  

  3

  2

  0
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1127 3/PG 2

Product Information

• Purity: ≥99.0% (GC); ≥99.5% (GC); 98+%; 99%
• Grade: puriss. p.a.
• Evaporation Residue: ≤0.01%
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.5 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤2 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)3CCl

DETAILS

Sigma Aldrich - C56352

Packaging
2 L in glass bottle
25, 500 mL in glass bottle

REFERENCES

• Alkylation of malonate esters with tertiary halides can be accomplished using AlCl₃ in nitromethane, avoiding the competing elimination reaction: Liebigs Ann. Chem., 718, 101 (1968). For alkylation of malononitrile, see: Angew. Chem. Int. Ed., 5, 1044 (1966); Org. Synth. Coll., 6, 223 (1988). For high yield alkylation of TMS enol ethers of ketones by reaction with tert-alkyl halides in the presence of various Lewis acid catalysts, see: Angew. Chem. Int. Ed., 17, 48 (1978); Chem. Ber., 113, 3734 (1980).