1-chloro-2-methylpropyl chloroformate

• ChemBase ID: 148336
• Molecular Formular: C5H8Cl2O2
• Molecular Mass: 171.02182
• Monoisotopic Mass: 169.99013486
• SMILES: CC(C)C(OC(=O)Cl)Cl
• Canonical SMILES: ClC(C(C)C)OC(=O)Cl
• InChI: InChI=1S/C5H8Cl2O2/c1-3(2)4(6)9-5(7)8/h3-4H,1-2H3
• InChIKey: BOGLZTPABVHWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methylpropyl chloroformate
• IUPAC Traditional name: 1-chloro-2-methylpropyl chloroformate
• Synonyms: 1-Chloro-2-methylpropyl chloroformate; 1-氯-2-甲基丙基氯甲酸酯

Database IDs

• CAS Number: 92600-11-8
• MDL Number: MFCD00012387
• PubChem SID: 162242512; 24859038
• PubChem CID: 2733326

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8887615
• LogD (pH = 7.4): 2.8887615
• Log P: 2.8887615
• Molar Refractivity: 36.4927 cm^3
• Polarizability: 14.592407 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 127.4 °F; 53 °C
• Density: 1.173 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2742
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-23/24/25-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-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: 98%
• Linear Formula: ClCO2CH(Cl)CH(CH3)2

DETAILS

Sigma Aldrich - 316717

Packaging
5 g in glass bottle