2-chloro-1,1,1-triethoxyethane

• ChemBase ID: 41936
• Molecular Formular: C8H17ClO3
• Molecular Mass: 196.67178
• Monoisotopic Mass: 196.08662208
• SMILES: C(OCC)(OCC)(OCC)CCl
• Canonical SMILES: ClCC(OCC)(OCC)OCC
• InChI: InChI=1S/C8H17ClO3/c1-4-10-8(7-9,11-5-2)12-6-3/h4-7H2,1-3H3
• InChIKey: URFKLQSFBXBOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,1-triethoxyethane
• IUPAC Traditional name: 2-chloro-1,1,1-triethoxyethane
• Synonyms: 2-Chloro-1,1,1-triethoxyethane; 2-Chloro-1,1,1-triethoxyethane; Triethyl 2-chloroorthoacetate; 2-Chloro-1,1,1-triethoxyethane; 三乙基 2-氯邻醋酸; 2-氯-1,1,1-三乙氧基乙烷; 三乙基 2-氯邻醋酸; 2-氯-1,1,1-三乙氧基乙烷

Database IDs

• CAS Number: 51076-95-0
• MDL Number: MFCD00142889
• PubChem SID: 24883675; 162046699; 24850661
• PubChem CID: 305922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3997357
• LogD (pH = 7.4): 2.3997357
• Log P: 2.3997357
• Molar Refractivity: 49.4837 cm^3
• Polarizability: 19.431133 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-80 °C/15 mmHg; 88 - 90 °C @ 20mm Hg; 88-90°C/20mm
• Flash Point: -2 °C; 28.4 °F
• Density: 1.024 g/mL at 25 °C; 1.031 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.422

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-36/37/38
• Safety Statements: 16-26-36
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H317-H319-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• 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 2

Product Information

• Purity: >95%; ≥98.0% (GC); 93%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C8H17ClO3

DETAILS

Sigma Aldrich - 649759

包装
10 g in glass bottle