5-bromo-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 142676
• Molecular Formular: C7H4BrNO2
• Molecular Mass: 214.01616
• Monoisotopic Mass: 212.94254037
• SMILES: c1cc2c(cc1Br)[nH]c(=O)o2
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
• InChIKey: DMHTZWJRUUOALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 2-benzoxazolinone, 5-bromo-
• Synonyms: 5-Bromo-2(3H)-benzoxazolone; 5-Bromo-2-benzoxazolinone; 5-bromo-2,3-dihydro-1,3-benzoxazol-2-one; 5-溴-2(3H)-苯并噁唑酮; 5-溴-2-苯并噁唑酮

Database IDs

• CAS Number: 14733-73-4
• MDL Number: MFCD01664246
• PubChem SID: 24883953; 162236902
• PubChem CID: 26853

CALCULATED PROPERTIES

• Acid pKa: 9.410176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1003284
• LogD (pH = 7.4): 2.0963688
• Log P: 2.1003792
• Molar Refractivity: 43.887 cm^3
• Polarizability: 16.305847 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C; 218-222 °C(lit.)
• Hydrophobicity(logP): 2.021

Safety Information

• RTECS: DM4950000
• 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, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H4BrNO2

DETAILS

Sigma Aldrich - 653454

Packaging
1, 5 g in glass bottle