3,4-dihydro-2H-1,3-benzoxazine-2,4-dione

• ChemBase ID: 148528
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: c1ccc2c(c1)c(=O)[nH]c(=O)o2
• Canonical SMILES: O=c1oc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
• InChIKey: OAYRYNVEFFWSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,3-benzoxazine-2,4-dione
• IUPAC Traditional name: 3H-1,3-benzoxazine-2,4-dione
• Synonyms: 2H-1,3-Benzoxazine-2,4(3H)-dione; 2H-Benzo[e][1,3]oxazine-2,4(3H)-dione; 2H-1,3-苯并噁嗪-2,4(3H)-二酮

Database IDs

• CAS Number: 2037-95-8
• MDL Number: MFCD00600566
• PubChem SID: 162242703; 24870331
• PubChem CID: 16258

CALCULATED PROPERTIES

• Acid pKa: 9.147951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9330683
• LogD (pH = 7.4): 0.9255623
• Log P: 0.93316483
• Molar Refractivity: 40.0455 cm^3
• Polarizability: 15.091581 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-232 °C(lit.)

Safety Information

• RTECS: DM3110000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C8H5NO3

DETAILS

Sigma Aldrich - 466174

Packaging
5 g in glass bottle