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

• ChemBase ID: 7793
• Molecular Formular: C8H4BrNO3
• Molecular Mass: 242.02626
• Monoisotopic Mass: 240.93745499
• SMILES: Brc1cc2c(=O)oc(=O)[nH]c2cc1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C8H4BrNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
• InChIKey: DXSMYDSFWCOSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 6-bromo-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 6-Bromo-2H-3,1-benzoxazine-2,4(1H)-dione; 6-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione; 6-Bromo-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione; 5-Bromoisatoic anhydride; 6-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione; 5-Bromoisatoic anhydride; 6-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione; 6-溴-1,2-二氢-4H-3,1-苯并噁嗪-2,4-二酮; 5-溴靛红酸酐

Database IDs

• CAS Number: 4692-98-2
• MDL Number: MFCD00016921
• PubChem SID: 24867640; 24871407; 160971100
• PubChem CID: 288561

CALCULATED PROPERTIES

• Acid pKa: 9.377533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.244806
• LogD (pH = 7.4): 2.240539
• Log P: 2.244861
• Molar Refractivity: 49.4491 cm^3
• Polarizability: 18.292843 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-285 °C (dec.)(lit.); 285-290°C(dec); 285-290(dec.)°C; 298 - 300°C
• Partition Coefficient: 1.676
• Hydrophobicity(logP): 2.463

Safety Information

• Storage Warning: Harmful/Irritant/Teratogenic/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-20/21-36/37/38
• Safety Statements: 53-23-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H315-H319-H332-H335-H360
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 90%; 95%; 95+%; 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C8H4BrNO3

DETAILS

Sigma Aldrich - 477702

Packaging
5 g in glass bottle