2-phenyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 150923
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1ccc(cc1)C1=NCCO1
• Canonical SMILES: c1ccc(cc1)C1=NCCO1
• InChI: InChI=1S/C9H9NO/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2
• InChIKey: ZXTHWIZHGLNEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-phenyl-4,5-dihydro-1,3-oxazole
• Synonyms: 2-Phenyl-2-oxazoline; 2-苯基-2-噁唑啉

Database IDs

• CAS Number: 7127-19-7
• MDL Number: MFCD00075541
• PubChem SID: 162245082; 24863039
• PubChem CID: 244030

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7895665
• LogD (pH = 7.4): 1.8082256
• Log P: 1.8084687
• Molar Refractivity: 43.337 cm^3
• Polarizability: 16.52429 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12 °C(lit.)
• Boiling Point: 75 °C/0.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.118 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.567(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H9NO

DETAILS

Sigma Aldrich - 369756

Packaging
25, 100 g in glass bottle