5-fluoro-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 97275
• Molecular Formular: C7H4FNO2
• Molecular Mass: 153.1105632
• Monoisotopic Mass: 153.02260659
• SMILES: [nH]1c2c(ccc(c2)F)oc1=O
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C7H4FNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
• InChIKey: KXMRAGBOYTUYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-fluoro-3H-1,3-benzoxazol-2-one
• Synonyms: 5-Fluoro-1,3-benzoxazol-2(3H)-one; 5-Fluorobenzo[d]oxazol-2(3H)-one; 5-Fluoro-2(3H)-benzoxazolone; 5-氟-2(3H)-苯并噁唑酮; 5-氟苯并[D]噁唑-2(3H)-酮

Database IDs

• CAS Number: 13451-79-1
• MDL Number: MFCD08059539
• PubChem SID: 24885752; 162083886
• PubChem CID: 287208

CALCULATED PROPERTIES

• Acid pKa: 9.322277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4742664
• LogD (pH = 7.4): 1.469424
• Log P: 1.4743285
• Molar Refractivity: 36.4806 cm^3
• Polarizability: 13.107666 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C7H4FNO2

DETAILS

Sigma Aldrich - 683264

Packaging
1 g in glass bottle