1-chlorohexadecane

• ChemBase ID: 109688
• Molecular Formular: C16H33Cl
• Molecular Mass: 260.88622
• Monoisotopic Mass: 260.22707874
• SMILES: CCCCCCCCCCCCCCCCCl
• Canonical SMILES: CCCCCCCCCCCCCCCCCl
• InChI: InChI=1S/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
• InChIKey: CLWAXFZCVYJLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chlorohexadecane
• IUPAC Traditional name: 1-chlorohexadecane
• Synonyms: CETYL CHLORIDE; Cetyl chloride; Hexadecyl chloride; 1-Chlorohexadecane; 1-Chlorohexadecane; n-Hexadecyl chloride; 十六烷基氯; 鲸蜡基氯; 1-氯十六烷; 1-氯十六烷 97%

Database IDs

• CAS Number: 4860-03-1
• EC Number: 225-461-7
• MDL Number: MFCD00000959
• Beilstein Number: 1748498
• PubChem SID: 24854871; 24854746; 162090481
• PubChem CID: 20993

CALCULATED PROPERTIES

• Rotatable Bonds: 14
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.4947376
• LogD (pH = 7.4): 7.4947376
• Log P: 7.4947376
• Molar Refractivity: 80.3979 cm^3
• Polarizability: 32.03853 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Melting Point: 8-10°C; 8-14 °C(lit.)
• Boiling Point: 149 °C/1 mmHg(lit.); 322°C
• Flash Point: 136 °C; 136°C(276°F); 276.8 °F
• Density: 0.865; 0.865 g/mL at 25 °C(lit.)
• Refractive Index: 1.4490; n20/D 1.449(lit.)
• Vapor Pressure: 129 mmHg ( 21 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 97%
• Grade: purum
• Linear Formula: CH3(CH2)15Cl

DETAILS

MP Biomedicals - 05212211

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 245623

Packaging
1 L in glass bottle
250 mL in glass bottle