[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methanol

• ChemBase ID: 238696
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: n1c2c(oc1CO)ccc(C(F)(F)F)c2
• Canonical SMILES: OCc1oc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)5-1-2-7-6(3-5)13-8(4-14)15-7/h1-3,14H,4H2
• InChIKey: ACWKKCNXWQTLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methanol
• IUPAC Traditional name: [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methanol
• Synonyms: [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methanol

Database IDs

• MDL Number: MFCD22378612
• PubChem SID: 164294606
• PubChem CID: 71756218

CALCULATED PROPERTIES

• Acid pKa: 13.063098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5035304
• LogD (pH = 7.4): 1.5035297
• Log P: 1.5035306
• Molar Refractivity: 44.8397 cm^3
• Polarizability: 17.504257 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%