4-[(dimethyl-1,2-oxazol-4-yl)methyl]phenol

• ChemBase ID: 42018
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(c(onc1C)C)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Cc1c(C)noc1C
• InChI: InChI=1S/C12H13NO2/c1-8-12(9(2)15-13-8)7-10-3-5-11(14)6-4-10/h3-6,14H,7H2,1-2H3
• InChIKey: JIQYQBSFMDEVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]phenol
• IUPAC Traditional name: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]phenol
• Synonyms: 4-[(3,5-Dimethyl-4-isoxazolyl)methyl]benzenol

Database IDs

• CAS Number: 75999-06-3
• MDL Number: MFCD00215380
• PubChem SID: 162046781
• PubChem CID: 2764216

CALCULATED PROPERTIES

• Acid pKa: 10.064398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4568727
• LogD (pH = 7.4): 2.4560163
• Log P: 2.4569514
• Molar Refractivity: 58.9593 cm^3
• Polarizability: 21.795792 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%