(2-iodophenyl)methanol

• ChemBase ID: 80713
• Molecular Formular: C7H7IO
• Molecular Mass: 234.03435
• Monoisotopic Mass: 233.95416284
• SMILES: OCc1c(cccc1)I
• Canonical SMILES: OCc1ccccc1I
• InChI: InChI=1S/C7H7IO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
• InChIKey: WZCXOBMFBKSSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-iodophenyl)methanol
• IUPAC Traditional name: 2-jod-benzylalkohol
• Synonyms: 2-Iodobenzyl alcohol; 2-Iodobenzyl alcohol; o-Iodobenzyl alcohol; (2-Iodophenyl)methanol; 2-碘苄醇

Database IDs

• CAS Number: 5159-41-1
• EC Number: 225-933-2
• MDL Number: MFCD00004610
• Beilstein Number: 2079487
• PubChem SID: 24880563; 162067833; 24851064
• PubChem CID: 107629

CALCULATED PROPERTIES

• Acid pKa: 14.814227
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1348405
• LogD (pH = 7.4): 2.1348405
• Log P: 2.1348405
• Molar Refractivity: 46.2364 cm^3
• Polarizability: 17.954754 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92 °C; 89-92 °C(lit.); 89-92°C; 89-92°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Nitrogen; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: IC6H4CH2OH

DETAILS

Sigma Aldrich - 183636

Packaging
10, 50 g in glass bottle