2-chloro-1,1,1-trimethoxyethane

• ChemBase ID: 148301
• Molecular Formular: C5H11ClO3
• Molecular Mass: 154.59204
• Monoisotopic Mass: 154.03967189
• SMILES: COC(CCl)(OC)OC
• Canonical SMILES: ClCC(OC)(OC)OC
• InChI: InChI=1S/C5H11ClO3/c1-7-5(4-6,8-2)9-3/h4H2,1-3H3
• InChIKey: NPEIUNVTLXEOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,1-trimethoxyethane
• IUPAC Traditional name: 2-chloro-1,1,1-trimethoxyethane
• Synonyms: Trimethyl chloro-orthoacetate; 2-Chloro-1,1,1-trimethoxyethane; 2-chloro-1,1,1-trimethoxyethane; 2-氯-1,1,1-三甲氧基乙烷

Database IDs

• CAS Number: 74974-54-2
• MDL Number: MFCD00216629
• PubChem SID: 24867410; 162242477
• PubChem CID: 144702

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3293118
• LogD (pH = 7.4): 1.3293118
• Log P: 1.3293118
• Molar Refractivity: 35.2379 cm^3
• Polarizability: 13.975029 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Boiling Point: 138 °C(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 1.147 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425(lit.)
• Hydrophobicity(logP): -0.528

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-45
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 98%
• Linear Formula: ClCH2C(OCH3)3

DETAILS

Sigma Aldrich - 437948

Packaging
5, 25 mL in glass bottle