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

• ChemBase ID: 58323
• Molecular Formular: C7H4FNO2
• Molecular Mass: 153.1105632
• Monoisotopic Mass: 153.02260659
• SMILES: c1c(ccc2c1oc(=O)[nH]2)F
• Canonical SMILES: Fc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C7H4FNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: XFHJMCQRLBZIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-fluoro-3H-1,3-benzoxazol-2-one
• Synonyms: 6-Fluoro-1,3-benzoxazol-2(3H)-one; 6-Fluoro-2(3H)-benzoxazolone; 6-氟-2(3H)-苯并噁唑酮

Database IDs

• CAS Number: 2923-94-6
• MDL Number: MFCD11845132
• PubChem SID: 162063086
• PubChem CID: 14457358

CALCULATED PROPERTIES

• Acid pKa: 9.570638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4742935
• LogD (pH = 7.4): 1.4715526
• Log P: 1.4743285
• Molar Refractivity: 36.4806 cm^3
• Polarizability: 13.107533 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-195 °C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 2
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H4FNO2

DETAILS

Sigma Aldrich - 705500

Packaging
1 g in glass bottle