[(2-iodoethoxy)methyl]benzene

• ChemBase ID: 141859
• Molecular Formular: C9H11IO
• Molecular Mass: 262.08751
• Monoisotopic Mass: 261.98546297
• SMILES: c1ccc(cc1)COCCI
• Canonical SMILES: ICCOCc1ccccc1
• InChI: InChI=1S/C9H11IO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: NYACRWGQRUIHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-iodoethoxy)methyl]benzene
• IUPAC Traditional name: [(2-iodoethoxy)methyl]benzene
• Synonyms: Benzyl 2-iodoethyl ether; 1-Benzyloxy-2-iodoethane; 苄基 2-碘乙醚; 1-苄氧基-2-碘乙烷

Database IDs

• CAS Number: 54555-84-9
• MDL Number: MFCD10574996
• Beilstein Number: 1364731
• PubChem SID: 162236093
• PubChem CID: 10355314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.973378
• LogD (pH = 7.4): 2.973378
• Log P: 2.973378
• Molar Refractivity: 55.3546 cm^3
• Polarizability: 21.481882 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.578

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C9H11IO

DETAILS

Sigma Aldrich - 713449

Packaging
1 g in glass bottle