1-(3-iodopropoxy)-4-methoxybenzene

• ChemBase ID: 18560
• Molecular Formular: C10H13IO2
• Molecular Mass: 292.11349
• Monoisotopic Mass: 291.99602766
• SMILES: c1(ccc(cc1)OCCCI)OC
• Canonical SMILES: ICCCOc1ccc(cc1)OC
• InChI: InChI=1S/C10H13IO2/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h3-6H,2,7-8H2,1H3
• InChIKey: GTYRCWMYISITHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-iodopropoxy)-4-methoxybenzene
• IUPAC Traditional name: 1-(3-iodopropoxy)-4-methoxybenzene
• Synonyms: 1-(3-Iodo-propoxy)-4-methoxy-benzene; 3-(4-Methoxyphenoxy)propyl iodide; 3-(4-Methoxyphenoxy)-1-iodopropane; 3-(4-甲氧基苯氧基)丙基碘化物; 3-(4-甲氧基苯氧基)-1-碘丙烷

Database IDs

• CAS Number: 118943-23-0
• MDL Number: MFCD06200688
• PubChem SID: 160981867; 24880805
• PubChem CID: 11208558

CALCULATED PROPERTIES

• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9981258
• LogD (pH = 7.4): 2.9981258
• Log P: 2.9981258
• Molar Refractivity: 61.4253 cm^3
• Polarizability: 24.032122 Å^3

PROPERTIES

Physical Property

• Melting Point: 21-24 °C(lit.)
• Density: 1.5274 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5758(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: H3COC6H4O(CH2)3I

DETAILS

Sigma Aldrich - 575445

Packaging
1 g in glass bottle