6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 97274
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: N1c2cc(ccc2OCC1=O)F
• Canonical SMILES: Fc1cc2NC(=O)COc2cc1
• InChI: InChI=1S/C8H6FNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
• InChIKey: ZKNRUFWEZPGGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-fluoro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-Fluoro-2H-1,4-benzoxazin-3(4H)-one; 6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one; 6-Fluoro-2H-1,4-benzoxazin-3(4H)-one; 6-氟-2H-1,4-苯并嗪-3(4H)-酮

Database IDs

• CAS Number: 398-63-0
• MDL Number: MFCD03424565
• PubChem SID: 162083885; 24879669
• PubChem CID: 302897

CALCULATED PROPERTIES

• Acid pKa: 11.358219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8973153
• LogD (pH = 7.4): 0.89727044
• Log P: 0.89731586
• Molar Refractivity: 41.0415 cm^3
• Polarizability: 14.9259 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C; 207-211 °C(lit.)
• Hydrophobicity(logP): 1.213

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6FNO2

DETAILS

Sigma Aldrich - 557412

Packaging
1, 5 g in glass bottle