octanoyl chloride

• ChemBase ID: 123350
• Molecular Formular: C8H15ClO
• Molecular Mass: 162.6571
• Monoisotopic Mass: 162.08114278
• SMILES: C(=O)(Cl)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)Cl
• InChI: InChI=1S/C8H15ClO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3
• InChIKey: REEZZSHJLXOIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octanoyl chloride
• IUPAC Traditional name: octanoyl chloride
• Synonyms: Capryloyl chloride; Octanoyl chloride; octanoyl chloride; 正辛酰氯; 辛酰氯

Database IDs

• CAS Number: 111-64-8
• EC Number: 203-891-6
• MDL Number: MFCD00000766
• Beilstein Number: 635917
• PubChem SID: 162217703; 24898002
• PubChem CID: 8124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2333632
• LogD (pH = 7.4): 3.2333632
• Log P: 3.2333632
• Molar Refractivity: 44.1341 cm^3
• Polarizability: 17.397432 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -63°C
• Boiling Point: 195 °C(lit.); 195°C
• Flash Point: 179.6 °F; 80°C(176°F); 82 °C
• Density: 0.942; 0.953 g/mL at 25 °C(lit.)
• Refractive Index: 1.4350; n20/D 1.435(lit.)
• Vapor Pressure: 2.5 mmHg ( 20 °C)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: RH1570000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318-H227; H314
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; 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
• Storage Temperature: -20°C

Product Information

• Purity: ~98%; 99%
• Linear Formula: CH3(CH2)6COCl

DETAILS

Sigma Aldrich - O4733

Packaging
5, 100, 500 mL in glass bottle