2-(1,3-benzoxazol-2-yl)phenol

• ChemBase ID: 58705
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: c1ccc2oc(nc2c1)c1c(cccc1)O
• Canonical SMILES: Oc1ccccc1c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H
• InChIKey: GHGZVWOTJDLREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)phenol
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)phenol; 2-(2-hydroxyphenyl)benzoxazole
• Synonyms: 2-(1,3-Benzoxazol-2-yl)phenol; 2-(2-Hydroxyphenyl)benzoxazole; 2-(2-羟基苯基)苯并噁唑

Database IDs

• CAS Number: 835-64-3
• EC Number: 212-642-0
• MDL Number: MFCD00005767
• PubChem SID: 24895668; 162063468
• PubChem CID: 5359508

CALCULATED PROPERTIES

• Acid pKa: 8.482284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0406206
• LogD (pH = 7.4): 3.0068114
• Log P: 3.0410702
• Molar Refractivity: 69.8056 cm^3
• Polarizability: 24.750286 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.)
• Boiling Point: 338 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: SJ7520000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H9NO2

DETAILS

Sigma Aldrich - H50802

Packaging
5, 25 g in glass bottle