(4-iodophenyl)methanol

• ChemBase ID: 90416
• Molecular Formular: C7H7IO
• Molecular Mass: 234.03435
• Monoisotopic Mass: 233.95416284
• SMILES: OCc1ccc(cc1)I
• Canonical SMILES: OCc1ccc(cc1)I
• InChI: InChI=1S/C7H7IO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
• InChIKey: CNQRHSZYVFYOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-iodophenyl)methanol
• IUPAC Traditional name: benzenemethanol, 4-iodo-
• Synonyms: 4-Iodobenzyl alcohol; 4-Iodobenzyl alcohol; p-Iodobenzyl alcohol; 4-碘苄醇

Database IDs

• CAS Number: 18282-51-4
• EC Number: 000-000-0
• MDL Number: MFCD01732720
• Beilstein Number: 1931621
• PubChem SID: 162077226; 24874338
• PubChem CID: 29012

CALCULATED PROPERTIES

• Acid pKa: 14.977885
• 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: 17.953363 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C; 72-74°C; 72-75 °C(lit.)

Safety Information

• Storage Warning: Irritant; Light Sensitive
• RTECS: DO8318020
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: IC6H4CH2OH

DETAILS

Sigma Aldrich - 523496

Packaging
5 g in glass bottle