2-iodo-4-phenylphenol

• ChemBase ID: 141906
• Molecular Formular: C12H9IO
• Molecular Mass: 296.10373
• Monoisotopic Mass: 295.96981291
• SMILES: c1ccc(cc1)c1ccc(c(c1)I)O
• Canonical SMILES: Oc1ccc(cc1I)c1ccccc1
• InChI: InChI=1S/C12H9IO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H
• InChIKey: RXRDOSHIMLSXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-phenylphenol
• IUPAC Traditional name: 2-iodo-4-phenylphenol
• Synonyms: 3-Iodo-4-phenylphenol; 3-Iodo-(1,1′-biphenyl)-4-ol; 4-Hydroxy-3-iodobiphenyl; 3-碘-(1,1′-联苯基)-4-醇; 3-碘-4-苯基苯酚; 4-羟基-3-联苯基碘

Database IDs

• CAS Number: 71031-48-6
• MDL Number: MFCD00094724
• PubChem SID: 162236139; 24882557
• PubChem CID: 4106140

CALCULATED PROPERTIES

• Acid pKa: 8.300113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2451673
• LogD (pH = 7.4): 4.194732
• Log P: 4.2458506
• Molar Refractivity: 66.5376 cm^3
• Polarizability: 26.82856 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 38-41-51/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H9IO

DETAILS

Sigma Aldrich - 633496

Packaging
1 g in glass bottle