diphenyl(pyridin-4-yl)methanol

• ChemBase ID: 86668
• Molecular Formular: C18H15NO
• Molecular Mass: 261.3178
• Monoisotopic Mass: 261.11536411
• SMILES: n1ccc(cc1)C(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: OC(c1ccncc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H15NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-14,20H
• InChIKey: MRHLFZXYRABVOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl(pyridin-4-yl)methanol
• IUPAC Traditional name: diphenyl(pyridin-4-yl)methanol
• Synonyms: diphenyl(4-pyridyl)methanol; α,α-Diphenyl-4-pyridinemethanol; α-(4-Pyridyl)benzhydrol; α,α-二苯基-4-吡啶甲醇; 二苯基(4-吡啶基)甲醇

Database IDs

• CAS Number: 1620-30-0
• EC Number: 216-584-7
• MDL Number: MFCD00006434
• PubChem SID: 24847474; 162073784
• PubChem CID: 74177

CALCULATED PROPERTIES

• Acid pKa: 12.613707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3227582
• LogD (pH = 7.4): 3.419281
• Log P: 3.4207056
• Molar Refractivity: 81.1546 cm^3
• Polarizability: 31.11239 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 75%; 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C18H15NO

DETAILS

Sigma Aldrich - 121983

Application
Thiol-protecting reagent.
Packaging
25 g in glass bottle