methyl 8-chloro-8-oxooctanoate

• ChemBase ID: 147001
• Molecular Formular: C9H15ClO3
• Molecular Mass: 206.6666
• Monoisotopic Mass: 206.07097202
• SMILES: COC(=O)CCCCCCC(=O)Cl
• Canonical SMILES: COC(=O)CCCCCCC(=O)Cl
• InChI: InChI=1S/C9H15ClO3/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3
• InChIKey: RKUPOLBFJIEWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-chloro-8-oxooctanoate
• IUPAC Traditional name: methyl 8-chloro-8-oxooctanoate
• Synonyms: Methyl suberyl chloride; Methyl 8-chloro-8-oxooctanoate; 甲基 8-氯-8-氧代辛酸; 8-氯-8-氧代辛酸甲酯

Database IDs

• CAS Number: 41624-92-4
• MDL Number: MFCD00134649
• PubChem SID: 24864038; 162241193
• PubChem CID: 4586585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0590155
• LogD (pH = 7.4): 2.0590155
• Log P: 2.0590155
• Molar Refractivity: 50.5686 cm^3
• Polarizability: 20.078114 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.456 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 23-26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-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 3265 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: ClCO(CH2)6CO2CH3

DETAILS

Sigma Aldrich - 385565

Packaging
1, 5 g in glass bottle