propan-2-yl chloroformate

• ChemBase ID: 145501
• Molecular Formular: C4H7ClO2
• Molecular Mass: 122.55018
• Monoisotopic Mass: 122.01345714
• SMILES: CC(C)OC(=O)Cl
• Canonical SMILES: CC(OC(=O)Cl)C
• InChI: InChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3
• InChIKey: IVRIRQXJSNCSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl chloroformate
• IUPAC Traditional name: isopropyl chloroformate
• Synonyms: Isopropyl chloroformate solution; 氯甲酸异丙酯 溶液

Database IDs

• CAS Number: 108-23-6
• MDL Number: MFCD00075068
• Beilstein Number: 506416
• PubChem SID: 24860351; 162239706
• PubChem CID: 7917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.702658
• LogD (pH = 7.4): 1.702658
• Log P: 1.702658
• Molar Refractivity: 27.2932 cm^3
• Polarizability: 10.845535 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 42.8 °F; 43 °F; 6 °C
• Density: 0.892 g/mL at 25 °C
• Refractive Index: n20/D 1.485(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F); Highly toxic (T+)
• UN Number: 3286
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-34-48/20-63-65-67; 63-11-26-34-43-48/20-65
• Safety Statements: 16-26-28-36/37/39-45-62; 26-36/37/39-45-62
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H314-H317-H330-H336-H361d-H373
• GHS Precautionary statements: P210-P260-P280-P284-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3286 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~1.0 M in toluene (NMR); 1.0 M in toluene
• Grade: purum
• Linear Formula: (CH3)2CHOCOCl

DETAILS

Sigma Aldrich - 335908

Packaging
100, 800 mL in Sure/Seal™