4-amino-2,6-diphenylphenol

• ChemBase ID: 140017
• Molecular Formular: C18H15NO
• Molecular Mass: 261.3178
• Monoisotopic Mass: 261.11536411
• SMILES: c1ccc(cc1)c1cc(cc(c1O)c1ccccc1)N
• Canonical SMILES: Nc1cc(c2ccccc2)c(c(c1)c1ccccc1)O
• InChI: InChI=1S/C18H15NO/c19-15-11-16(13-7-3-1-4-8-13)18(20)17(12-15)14-9-5-2-6-10-14/h1-12,20H,19H2
• InChIKey: YCOUFOVMXBWYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,6-diphenylphenol
• IUPAC Traditional name: 4-amino-2,6-diphenylphenol
• Synonyms: 4-Amino-2,6-diphenylphenol; 4-氨基-2,6-二苯基苯酚

Database IDs

• CAS Number: 50432-01-4
• MDL Number: MFCD00034070
• PubChem SID: 24856528; 162234262
• PubChem CID: 621555

CALCULATED PROPERTIES

• Acid pKa: 9.810582
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9296596
• LogD (pH = 7.4): 4.1299357
• Log P: 4.1352053
• Molar Refractivity: 83.0117 cm^3
• Polarizability: 34.216366 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150 °C(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: 98%
• Linear Formula: H2NC6H2(C6H5)2OH

DETAILS

Sigma Aldrich - 273066

Packaging
1 g in glass bottle
250 mg in glass bottle