ethyl 6,8-dichlorooctanoate

• ChemBase ID: 69247
• Molecular Formular: C10H18Cl2O2
• Molecular Mass: 241.15472
• Monoisotopic Mass: 240.06838518
• SMILES: C(=O)(CCCCC(CCCl)Cl)OCC
• Canonical SMILES: ClCCC(CCCCC(=O)OCC)Cl
• InChI: InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3
• InChIKey: RFYDWSNYTVVKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8-dichlorooctanoate
• IUPAC Traditional name: ethyl 6,8-dichlorooctanoate
• Synonyms: Ethyl 6,8-dichlorooctanoate; Ethyl 6,8-dichlorooctanoate; 6,8-二氯辛酸乙酯

Database IDs

• CAS Number: 1070-64-0
• EC Number: 435-080-1
• MDL Number: MFCD01711127
• PubChem SID: 162034975; 24874721
• PubChem CID: 14053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.015728
• LogD (pH = 7.4): 3.015728
• Log P: 3.015728
• Molar Refractivity: 59.4499 cm^3
• Polarizability: 23.622091 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.107 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H411
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%
• Linear Formula: CH3CH2OCO(CH2)4CH(Cl)(CH2)2Cl

DETAILS

Sigma Aldrich - 549762

Packaging
25 g in glass bottle