2-ethyl-1,2-benzoxazol-2-ium; tetrafluoroboranuide

• ChemBase ID: 138471
• Molecular Formular: C9H10BF4NO
• Molecular Mass: 234.9864128
• Monoisotopic Mass: 235.07915723
• SMILES: [B-](F)(F)(F)F.CC[n+]1cc2ccccc2o1
• Canonical SMILES: F[B-](F)(F)F.CC[n+]1cc2c(o1)cccc2
• InChI: InChI=1S/C9H10NO.BF4/c1-2-10-7-8-5-3-4-6-9(8)11-10;2-1(3,4)5/h3-7H,2H2,1H3;/q+1;-1
• InChIKey: OQZKECHXPFSOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,2-benzoxazol-2-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate
• Synonyms: 2-Ethyl-1,2-benzisoxazolium tetrafluoroborate; 2-乙基-1,2-苯异恶唑酮四氟硼酸盐

Database IDs

• CAS Number: 4611-62-5
• EC Number: 225-019-3
• MDL Number: MFCD00031785
• Beilstein Number: 4170545
• PubChem SID: 162232726
• PubChem CID: 3083861

CALCULATED PROPERTIES

• Acid pKa: 18.139084
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.1244742
• LogD (pH = 7.4): -1.1244742
• Log P: -1.1244742
• Molar Refractivity: 65.881 cm^3
• Polarizability: 17.729107 Å^3
• Polar Surface Area: 17.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H10BF4NO