3-phenylphenol

• ChemBase ID: 109326
• Molecular Formular: C12H10O
• Molecular Mass: 170.2072
• Monoisotopic Mass: 170.07316494
• SMILES: Oc1cccc(c1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H
• InChIKey: UBXYXCRCOKCZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylphenol
• IUPAC Traditional name: m-hydroxydiphenyl
• Synonyms: 3-HYDROXYDIPHENYL; 3-Hydroxybiphenyl; 3-Phenylphenol; 3-羟基联苯; 3-苯基苯酚

Database IDs

• CAS Number: 580-51-8
• MDL Number: MFCD00002294
• Beilstein Number: 1907938
• PubChem SID: 24855868; 24878947; 162094936
• PubChem CID: 11381

CALCULATED PROPERTIES

• Acid pKa: 9.82953
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3168857
• LogD (pH = 7.4): 3.315303
• Log P: 3.316906
• Molar Refractivity: 53.1751 cm^3
• Polarizability: 22.014935 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C; 75-80 °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: ≥85% (GC); 85%
• Grade: technical
• Linear Formula: C6H5C6H4OH

DETAILS

Sigma Aldrich - 262250

Other Notes
remainder 4-phenylphenol
Packaging
25 g in poly bottle
5 g in glass bottle