1,1-dichloro-2,2-diethoxyethane

• ChemBase ID: 146189
• Molecular Formular: C6H12Cl2O2
• Molecular Mass: 187.06428
• Monoisotopic Mass: 186.02143498
• SMILES: CCOC(C(Cl)Cl)OCC
• Canonical SMILES: CCOC(C(Cl)Cl)OCC
• InChI: InChI=1S/C6H12Cl2O2/c1-3-9-6(5(7)8)10-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: CDHLQZJRWKQATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-2,2-diethoxyethane
• IUPAC Traditional name: 1,1-dichloro-2,2-diethoxyethane
• Synonyms: 1,1-Dichloro-2,2-diethoxyethane; Dichloroacetaldehyde diethyl acetal; 1,1-二氯-2,2-二乙氧基乙烷; 二氯乙醛缩二乙醇

Database IDs

• CAS Number: 619-33-0
• EC Number: 210-591-9
• MDL Number: MFCD00000849
• Beilstein Number: 1699086
• PubChem SID: 162240388; 24893834
• PubChem CID: 12080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.450258
• LogD (pH = 7.4): 2.450258
• Log P: 2.450258
• Molar Refractivity: 42.6882 cm^3
• Polarizability: 16.955482 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 183-184 °C(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 1.138 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: Cl2CHCH(OC2H5)2

DETAILS

Sigma Aldrich - D54206

Packaging
25, 100 g in glass bottle