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

• ChemBase ID: 45031
• Molecular Formular: C7H4BrNO2
• Molecular Mass: 214.01616
• Monoisotopic Mass: 212.94254037
• SMILES: c1(=O)[nH]c2c(o1)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C7H4BrNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: DDNKJFBQMQOIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 2-benzoxazolinone, 6-bromo-
• Synonyms: 6-Bromo-1,3-benzoxazol-2(3H)-one; 6-Bromo-2-benzoxazolinone; 6-Bromo-2(3H)-benzoxazolone; 6-Bromo-2,3-dihydro-2-oxo-1,3-benzoxazole; 6-Bromo-2(3H)-benzoxazolone; 6-Bromo-2-benzoxazolinone; 6-溴-2(3H)-苯并噁唑酮; 6-溴-2-苯并噁唑酮

Database IDs

• CAS Number: 19932-85-5
• MDL Number: MFCD00694727
• PubChem SID: 162049794
• PubChem CID: 29859

CALCULATED PROPERTIES

• Acid pKa: 9.467535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.100335
• LogD (pH = 7.4): 2.0968628
• Log P: 2.1003792
• Molar Refractivity: 43.887 cm^3
• Polarizability: 16.30593 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196 °C; 192-196°C; 193 - 195 °C; 193-195°C; 193-195°C; 195 - 197°C
• Hydrophobicity(logP): 2.021

Safety Information

• Storage Warning: Harmful/Light Sensitive/Moisture Sensitive/Store under inert gas; IRRITANT
• RTECS: DM4960000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26; 26-36-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P301+P312-P337+P313-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 697036

Packaging
1 g in glass bottle