1-(benzyloxy)-3-iodobenzene

• ChemBase ID: 148871
• Molecular Formular: C13H11IO
• Molecular Mass: 310.13031
• Monoisotopic Mass: 309.98546297
• SMILES: c1ccc(cc1)COc1cccc(c1)I
• Canonical SMILES: Ic1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H11IO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2
• InChIKey: QMKHOPJXDQAHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-iodobenzene
• IUPAC Traditional name: 1-(benzyloxy)-3-iodobenzene
• Synonyms: 3-Iodobenzyloxybenzene; Benzyl 3-iodophenyl ether; 1-Benzyloxy-3-iodobenzene; 1-苄氧基-3-碘苯

Database IDs

• CAS Number: 107623-21-2
• EC Number: 000-000-0
• MDL Number: MFCD01318100
• Beilstein Number: 3270112
• PubChem SID: 24877866; 162243043
• PubChem CID: 4228019

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.468992
• LogD (pH = 7.4): 4.468992
• Log P: 4.468992
• Molar Refractivity: 70.4963 cm^3
• Polarizability: 27.433748 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50 °C(lit.); 50-51°C
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• 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: 90%; 99%
• Linear Formula: IC6H4OCH2C6H5

DETAILS

Sigma Aldrich - 532193

Packaging
10 g in glass bottle