(2-chlorophenyl)(4-fluorophenyl)pyrimidin-5-ylmethanol

• ChemBase ID: 157047
• Molecular Formular: C17H12ClFN2O
• Molecular Mass: 314.7413832
• Monoisotopic Mass: 314.06221891
• SMILES: c1ccc(c(c1)C(c1ccc(cc1)F)(c1cncnc1)O)Cl
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
• InChI: InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H
• InChIKey: SAPGTCDSBGMXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(4-fluorophenyl)pyrimidin-5-ylmethanol
• IUPAC Traditional name: guantlet
• Synonyms: Nuarimol; 噻菌醇

Database IDs

• CAS Number: 63284-71-9
• EC Number: 264-071-1
• MDL Number: MFCD00078677
• Beilstein Number: 6223667
• PubChem SID: 162251184; 24862261
• PubChem CID: 91683

CALCULATED PROPERTIES

• Acid pKa: 12.130193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4615996
• LogD (pH = 7.4): 3.461606
• Log P: 3.4616144
• Molar Refractivity: 84.997 cm^3
• Polarizability: 31.70781 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UV9279700
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H12ClFN2O

DETAILS

Sigma Aldrich - 31116

Legal Information
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