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

• ChemBase ID: 114034
• Molecular Formular: C8H4ClNO3
• Molecular Mass: 197.57526
• Monoisotopic Mass: 196.98797067
• SMILES: o1c(=O)c2c([nH]c1=O)c(Cl)ccc2
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)c(Cl)ccc2
• InChI: InChI=1S/C8H4ClNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3H,(H,10,12)
• InChIKey: ORYNBDLURYDZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 8-chloro-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 8-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione; 3-Chloro-2H-3,1-benzoxazine-2,4(1H)-dione; 3-Chloroisatoic anhydride; 3-氯-2H-3,1-苯并噁嗪-2,4(1H)-二酮; 3-氯靛红酸酐

Database IDs

• CAS Number: 63497-60-9
• MDL Number: MFCD06809785
• PubChem SID: 162099194
• PubChem CID: 517535

CALCULATED PROPERTIES

• Acid pKa: 9.010814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0800257
• LogD (pH = 7.4): 2.0701702
• Log P: 2.0801528
• Molar Refractivity: 46.6311 cm^3
• Polarizability: 17.244955 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-232 °C
• Partition Coefficient: 1.742

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C8H4ClNO3

DETAILS

Sigma Aldrich - 691739

Packaging
1 g in glass bottle