2-phenyl-1,3-benzoxazole

• ChemBase ID: 149096
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: c1ccc(cc1)c1nc2ccccc2o1
• Canonical SMILES: c1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
• InChIKey: FIISKTXZUZBTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-benzoxazole
• IUPAC Traditional name: benzoxazole, 2-phenyl-
• Synonyms: 2-Phenylbenzo[d]oxazole; 2-Phenylbenzoxazole; 2-phenylbenzoxazole; 2-苯基苯并噁唑

Database IDs

• CAS Number: 833-50-1
• MDL Number: MFCD00012183
• PubChem SID: 162243264; 24858803
• PubChem CID: 70030

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3446338
• LogD (pH = 7.4): 3.3446357
• Log P: 3.3446357
• Molar Refractivity: 67.8247 cm^3
• Polarizability: 24.206167 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104 °C(lit.); 102-104°C

Safety Information

• RTECS: DM4865700
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C13H9NO

DETAILS

Sigma Aldrich - 310565

Packaging
5 g in glass bottle