[5-(3-iodopropoxy)-2-nitrophenyl]methanol

• ChemBase ID: 156190
• Molecular Formular: C10H12INO4
• Molecular Mass: 337.11105
• Monoisotopic Mass: 336.98110587
• SMILES: c1cc(c(cc1OCCCI)CO)[N+](=O)[O-]
• Canonical SMILES: ICCCOc1ccc(c(c1)CO)[N+](=O)[O-]
• InChI: InChI=1S/C10H12INO4/c11-4-1-5-16-9-2-3-10(12(14)15)8(6-9)7-13/h2-3,6,13H,1,4-5,7H2
• InChIKey: GNERSTKDYGSZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3-iodopropoxy)-2-nitrophenyl]methanol
• IUPAC Traditional name: [5-(3-iodopropoxy)-2-nitrophenyl]methanol
• Synonyms: 5-(3-Iodopropoxy)-2-nitrobenzyl alcohol; 5-(3-碘丙氧基)-2-硝基苄醇

Database IDs

• CAS Number: 185994-27-8
• MDL Number: MFCD01863084
• Beilstein Number: 8146438
• PubChem SID: 24881030; 162250328
• PubChem CID: 4684971

CALCULATED PROPERTIES

• Acid pKa: 14.281933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3284316
• LogD (pH = 7.4): 2.3284314
• Log P: 2.3284316
• Molar Refractivity: 69.1027 cm^3
• Polarizability: 26.07221 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C10H12INO4

DETAILS

Sigma Aldrich - 58034

Other Notes
Photolabile linker for solid-phase oligosaccharide synthesis on a phenolic polystyrene1