(3-iodo-4-methylphenyl)methanol

• ChemBase ID: 149135
• Molecular Formular: C8H9IO
• Molecular Mass: 248.06093
• Monoisotopic Mass: 247.96981291
• SMILES: Cc1ccc(cc1I)CO
• Canonical SMILES: OCc1ccc(c(c1)I)C
• InChI: InChI=1S/C8H9IO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5H2,1H3
• InChIKey: KOJVNDPZLOBKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-iodo-4-methylphenyl)methanol
• IUPAC Traditional name: (3-iodo-4-methylphenyl)methanol
• Synonyms: 3-Iodo-4-methylbenzyl alcohol; 3-碘-4-甲基苄醇

Database IDs

• CAS Number: 165803-89-4
• MDL Number: MFCD02683557
• PubChem SID: 24874561; 162243303
• PubChem CID: 5166798

CALCULATED PROPERTIES

• Acid pKa: 14.980698
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.648262
• LogD (pH = 7.4): 2.648262
• Log P: 2.648262
• Molar Refractivity: 51.2776 cm^3
• Polarizability: 19.688879 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: IC6H3(CH3)CH2OH

DETAILS

Sigma Aldrich - 526576

Packaging
5 g in glass bottle