4-iodo-2-methylphenol

• ChemBase ID: 151478
• Molecular Formular: C7H7IO
• Molecular Mass: 234.03435
• Monoisotopic Mass: 233.95416284
• SMILES: Cc1cc(ccc1O)I
• Canonical SMILES: Ic1ccc(c(c1)C)O
• InChI: InChI=1S/C7H7IO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
• InChIKey: WSBDSSKIWDFOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-methylphenol
• IUPAC Traditional name: 4-iodo-2-methylphenol
• Synonyms: 4-Iodo-o-cresol; 4-Iodo-2-methylphenol; 4-Iodo-2-methylphenol; 4-碘邻甲酚; 4-碘-2-甲基苯酚

Database IDs

• CAS Number: 60577-30-2
• MDL Number: MFCD00075092
• PubChem SID: 162245631; 24860475
• PubChem CID: 143713

CALCULATED PROPERTIES

• Acid pKa: 9.464295
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1119995
• LogD (pH = 7.4): 3.1083379
• Log P: 3.1120465
• Molar Refractivity: 46.4426 cm^3
• Polarizability: 17.877302 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-68 °C(lit.)
• Boiling Point: 105-110 °C/2 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95+%; 97%
• Linear Formula: IC6H3(CH3)OH

DETAILS

Sigma Aldrich - 337358

Packaging
10 g in glass bottle