{4-[3-(trifluoromethyl)pyridin-2-yl]phenyl}methanol

• ChemBase ID: 44014
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: c1(ccc(cc1)CO)c1ncccc1C(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-2-1-7-17-12(11)10-5-3-9(8-18)4-6-10/h1-7,18H,8H2
• InChIKey: NEVKXCCNRQIBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(trifluoromethyl)pyridin-2-yl]phenyl}methanol
• IUPAC Traditional name: {4-[3-(trifluoromethyl)pyridin-2-yl]phenyl}methanol
• Synonyms: {4-[3-(Trifluoromethyl)-2-pyridinyl]-phenyl}methanol; {4-[3-(trifluoromethyl)-2-pyridinyl]phenyl}methanol; 4-[3-(Trifluoromethyl)pyridin-2-yl]benzyl alcohol; 2-[4-(Hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine; {4-[3-(Trifluoromethyl)pyridin-2-yl]phenyl}methanol

Database IDs

• CAS Number: 1092352-38-9
• MDL Number: MFCD11501048
• PubChem SID: 162048777
• PubChem CID: 30772133

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.891437
• LogD (pH = 7.4): 2.8990498
• Log P: 2.8991477
• Molar Refractivity: 61.4549 cm^3
• Polarizability: 23.807308 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -3.38
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 85 - 86 °C; 85-86°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%