hexadecyl chloroformate

• ChemBase ID: 150462
• Molecular Formular: C17H33ClO2
• Molecular Mass: 304.89572
• Monoisotopic Mass: 304.21690798
• SMILES: CCCCCCCCCCCCCCCCOC(=O)Cl
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)Cl
• InChI: InChI=1S/C17H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19/h2-16H2,1H3
• InChIKey: HOQUWXSARQBQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl chloroformate
• IUPAC Traditional name: hexadecyl chloroformate
• Synonyms: Hexadecyl chloroformate; Cetyl chloroformate; 十六烷基氯甲酸酯; 氯甲酸十六烷基酯

Database IDs

• CAS Number: 26272-90-2
• EC Number: 247-578-2
• MDL Number: MFCD00035954
• PubChem SID: 162244623; 24882541
• PubChem CID: 97633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.587998
• LogD (pH = 7.4): 7.587998
• Log P: 7.587998
• Molar Refractivity: 87.2114 cm^3
• Polarizability: 34.66926 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.923 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4480(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H334
• GHS Precautionary statements: P261-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%
• Empirical Formula (Hill Notation): C17H33ClO2

DETAILS

Sigma Aldrich - 633186

Packaging
5 g in glass bottle