2,2-dimethylpropyl chloroformate

• ChemBase ID: 146984
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: CC(C)(C)COC(=O)Cl
• Canonical SMILES: ClC(=O)OCC(C)(C)C
• InChI: InChI=1S/C6H11ClO2/c1-6(2,3)4-9-5(7)8/h4H2,1-3H3
• InChIKey: JUUBFHLPTCPVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl chloroformate
• IUPAC Traditional name: 2,2-dimethylpropyl chloroformate
• Synonyms: 2,2-Dimethylpropyl chloroformate; Neopentyl chloroformate; 2,2-二甲基丙基氯甲酸酯; 氯甲酸新戊酯

Database IDs

• CAS Number: 20412-38-8
• MDL Number: MFCD00274354
• Beilstein Number: 506655
• PubChem SID: 24869774; 162241176
• PubChem CID: 3352185

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.551579
• LogD (pH = 7.4): 2.551579
• Log P: 2.551579
• Molar Refractivity: 36.2681 cm^3
• Polarizability: 14.478911 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55 °C/36 mmHg(lit.)
• Flash Point: 32 °C; 89.6 °F
• Density: 1.003 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.410; n20/D 1.410(lit.)
• Vapor Pressure: -0.65 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2742
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-23-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2742 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)3CCH2OCOCl

DETAILS

Sigma Aldrich - 460931

Packaging
5 g in glass bottle