octadecanoyl chloride

• ChemBase ID: 104635
• Molecular Formular: C18H35ClO
• Molecular Mass: 302.9229
• Monoisotopic Mass: 302.23764342
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Cl
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Cl
• InChI: InChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3
• InChIKey: WTBAHSZERDXKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecanoyl chloride
• IUPAC Traditional name: octadecanoyl chloride
• Synonyms: octadecanoyl chloride; STEAROYL CHLORIDE; Octadecanoyl chloride; Stearoyl chloride; 十八烷酰氯; 硬酯酰氯

Database IDs

• CAS Number: 112-76-5
• EC Number: 204-004-5
• MDL Number: MFCD00000744
• Beilstein Number: 639784
• PubChem SID: 24888434; 24888437; 162092027; 24850056
• PubChem CID: 8212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.67905
• LogD (pH = 7.4): 7.67905
• Log P: 7.67905
• Molar Refractivity: 90.1441 cm^3
• Polarizability: 35.813942 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid; strongly brown
• Melting Point: 20 - 22 °C; 21-22 °C(lit.); 22 - 23°C
• Boiling Point: 174-178 °C/2 mmHg(lit.); ca. 140 °C at .5 hPa
• Flash Point: 165 °C; 180 °C (DIN 51758); 329 °F
• Auto Ignition Point: 230 °C (DIN 51794)
• Density: .9 g/cm^3 at 20 °C; 0.897 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)
• Vapor Pressure: .1 hPa at 100 °C
• Hydrophobicity(logP): 8.595

Safety Information

• Storage Condition: 0°C
• RTECS: RG2162000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34; R:36
• Safety Statements: 26-36/37/39-43-45; S:26
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (GC); ≥98.5% (GC); ≥99%; 95%; 97%; 99%
• Grade: puriss.; technical
• Linear Formula: CH3(CH2)16COCl

DETAILS

MP Biomedicals - 02156664

Purity: 99%
Liquid

Sigma Aldrich - S5253

Packaging
Sealed ampule.

Sigma Aldrich - 171158

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 85730

Packaging
100, 500 mL in glass bottle