1,3-oxazol-2-yl(phenyl)methanol

• ChemBase ID: 141880
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1ccc(cc1)C(c1ncco1)O
• Canonical SMILES: OC(c1ncco1)c1ccccc1
• InChI: InChI=1S/C10H9NO2/c12-9(10-11-6-7-13-10)8-4-2-1-3-5-8/h1-7,9,12H
• InChIKey: WINHVVCCDHHBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazol-2-yl(phenyl)methanol
• IUPAC Traditional name: 1,3-oxazol-2-yl(phenyl)methanol
• Synonyms: Oxazol-2-yl-phenylmethanol; 噁唑-2-苯甲醇

Database IDs

• CAS Number: 130552-00-0
• MDL Number: MFCD05865215
• PubChem SID: 162236113; 24882948
• PubChem CID: 10844983

CALCULATED PROPERTIES

• Acid pKa: 12.14271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1573828
• LogD (pH = 7.4): 1.1573755
• Log P: 1.1573833
• Molar Refractivity: 47.2682 cm^3
• Polarizability: 18.354086 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36
• 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

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9NO2

DETAILS

Sigma Aldrich - 638544

Packaging
1, 5 g in glass bottle