(9Z)-octadec-9-enoyl chloride

• ChemBase ID: 132545
• Molecular Formular: C18H33ClO
• Molecular Mass: 300.90702
• Monoisotopic Mass: 300.22199336
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)Cl
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)Cl
• InChI: InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3/b10-9-
• InChIKey: MLQBTMWHIOYKKC-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-octadec-9-enoyl chloride
• IUPAC Traditional name: (9Z)-octadec-9-enoyl chloride
• Synonyms: Oleoyl chloride; 油酰氯

Database IDs

• CAS Number: 112-77-6
• EC Number: 204-005-0
• MDL Number: MFCD00134332
• Beilstein Number: 1211748
• PubChem SID: 162226822; 24897935
• PubChem CID: 5364783

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.317128
• LogD (pH = 7.4): 7.317128
• Log P: 7.317128
• Molar Refractivity: 91.2607 cm^3
• Polarizability: 35.575684 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 193 °C/4 mmHg(lit.)
• Flash Point: 171 °C; 339.8 °F
• Density: 0.91 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(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: 26-36/37/39-45
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (GC)

DETAILS

Sigma Aldrich - O0876

包装
Sealed ampule.