chloro[(2-ethylhexyl)oxy]methanone

• ChemBase ID: 107853
• Molecular Formular: C9H17ClO2
• Molecular Mass: 192.68308
• Monoisotopic Mass: 192.09170746
• SMILES: CCCCC(CC)COC(=O)Cl
• Canonical SMILES: CCCCC(COC(=O)Cl)CC
• InChI: InChI=1S/C9H17ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3
• InChIKey: RTGLJCSUKOLTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro[(2-ethylhexyl)oxy]methanone; 2-ethylhexyl chloroformate
• IUPAC Traditional name: chloro[(2-ethylhexyl)oxy]methanone; 2-ethylhexyl chloroformate
• Synonyms: 2-Ethylhexyl carbonochloridate; 2-Ethylhexyl chloroformate; 2-ETHYLHEXYL CHLOROFORMATE; 氯甲酸-2-乙基己酯

Database IDs

• CAS Number: 24468-13-1
• EC Number: 246-278-9
• MDL Number: MFCD00000643
• PubChem SID: 162093553; 24855012
• PubChem CID: 62783

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9518528
• LogD (pH = 7.4): 3.9518528
• Log P: 3.9518528
• Molar Refractivity: 50.274 cm^3
• Polarizability: 19.964035 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-107 °C/30 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 0.981 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Vapor Pressure: 0.1 psi ( 20 °C)
• Vapor Density: >1 (vs air)

Safety Information

• RTECS: FG3616666
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2748
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34; R:22-34
• Safety Statements: 26-27-36/37/39-45; S:26-27/28-36/37/39-46-64
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H314
• GHS Precautionary statements: P261-P280-P301 + P310-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 2748 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 99%
• Linear Formula: ClCO2CH2CH(C2H5)(CH2)3CH3

DETAILS

MP Biomedicals - 05205216

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 249769

Packaging
100 g in glass bottle