2,1-benzoxazole

• ChemBase ID: 149024
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: c1ccc2c(c1)con2
• Canonical SMILES: c1ccc2c(c1)noc2
• InChI: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H
• InChIKey: FZKCAHQKNJXICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1-benzoxazole
• IUPAC Traditional name: anthranil
• Synonyms: 2,1-Benzisoxazole; Anthranil; 2,1-苯并异噁唑; 氨茴内酐

Database IDs

• CAS Number: 271-58-9
• EC Number: 205-980-5
• MDL Number: MFCD00005806
• PubChem SID: 162243193; 24848662
• PubChem CID: 67498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7131181
• LogD (pH = 7.4): 1.7131183
• Log P: 1.7131183
• Molar Refractivity: 33.5782 cm^3
• Polarizability: 13.846673 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-102 °C/15 mmHg(lit.)
• Flash Point: 201.2 °F; 94 °C
• Density: 1.183 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.584(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H5NO

DETAILS

Sigma Aldrich - 144517

Packaging
1 g in glass bottle