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

• ChemBase ID: 145859
• Molecular Formular: C7H4N2O4
• Molecular Mass: 180.11766
• Monoisotopic Mass: 180.01710662
• SMILES: c1cc2c(cc1[N+](=O)[O-])oc(=O)[nH]2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C7H4N2O4/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
• InChIKey: JGYJZHYTADCWIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-nitro-3H-1,3-benzoxazol-2-one
• Synonyms: 6-Nitrobenzoxazole-2(3H)-one; 6-nitro-2,3-dihydro-1,3-benzoxazol-2-one; 6-Nitro-2-benzoxazolinone; 6-Nitro-2(3H)-benzoxazolone; 6-nitrobenzoxazole-2(3h)-one; 6-硝基苯并噁唑-2(3H)-酮; 6-硝基-2(3H)-苯唑酮

Database IDs

• CAS Number: 4694-91-1
• EC Number: 225-157-4
• MDL Number: MFCD00092622; MFCD00463755
• PubChem SID: 162240060; 24878092
• PubChem CID: 78419

CALCULATED PROPERTIES

• Acid pKa: 9.151573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2715188
• LogD (pH = 7.4): 1.2643664
• Log P: 1.2716109
• Molar Refractivity: 42.5847 cm^3
• Polarizability: 15.353853 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C; 244-249°C; 248-252 °C(lit.)
• Hydrophobicity(logP): 0.901

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4N2O4

DETAILS

Sigma Aldrich - 535605

Packaging
1 g in glass bottle