2-benzoyl-1,3-oxazole

• ChemBase ID: 142103
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1ccc(cc1)C(=O)c1ncco1
• Canonical SMILES: O=C(c1ncco1)c1ccccc1
• InChI: InChI=1S/C10H7NO2/c12-9(10-11-6-7-13-10)8-4-2-1-3-5-8/h1-7H
• InChIKey: LAYXHUOYWYRVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1,3-oxazole
• IUPAC Traditional name: 2-benzoyl-1,3-oxazole
• Synonyms: 2-Benzoyloxazole; 2-苯甲酰基噁唑

Database IDs

• CAS Number: 174150-58-4
• MDL Number: MFCD07699335
• PubChem SID: 162236334; 24882952
• PubChem CID: 16217750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7520351
• LogD (pH = 7.4): 1.7520351
• Log P: 1.7520351
• Molar Refractivity: 46.8201 cm^3
• Polarizability: 17.965996 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

Sigma Aldrich - 638595

Packaging
1 g in glass bottle