1-iodooctadecane

• ChemBase ID: 109311
• Molecular Formular: C18H37I
• Molecular Mass: 380.39085
• Monoisotopic Mass: 380.19399918
• SMILES: CCCCCCCCCCCCCCCCCCI
• Canonical SMILES: CCCCCCCCCCCCCCCCCCI
• InChI: InChI=1S/C18H37I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
• InChIKey: ZNJOCVLVYVOUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodooctadecane
• IUPAC Traditional name: 1-iodooctadecane
• Synonyms: OCTADECYL IODIDE; Octadecyl iodide; 1-Iodooctadecane; 十八烷基碘; 1-碘十八烷

Database IDs

• CAS Number: 629-93-6
• EC Number: 211-117-3
• MDL Number: MFCD00001090
• Beilstein Number: 1755880
• PubChem SID: 24855173; 162096144
• PubChem CID: 12402

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.999648
• LogD (pH = 7.4): 8.999648
• Log P: 8.999648
• Molar Refractivity: 97.8321 cm^3
• Polarizability: 38.635494 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 33-35 °C(lit.)
• Boiling Point: 194-197 °C/2 mmHg(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)17I

DETAILS

MP Biomedicals - 05210581

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 251984

Packaging
25, 100 g in glass bottle