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

• ChemBase ID: 68861
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: o1c(=O)[nH]c2c1cccc2
• Canonical SMILES: O=c1oc2c([nH]1)cccc2
• InChI: InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
• InChIKey: ASSKVPFEZFQQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: O-phenylene carbamate; 2,3-dihydro-1,3-benzoxazol-2-one
• Synonyms: 2-Hydroxybenzoxazole; 2-Benzoxazolinone; BENZOXAZOLONE; benzo[d]oxazol-2(3H)-one; Benzoxazolin-2-one; 1,3-Benzoxazol-2(3H)-one; 2,3-Dihydro-2-oxo-1,3-benzoxazole; 2-Benzoxazolinone; 2,3-dihydro-1,3-benzoxazol-2-one; 2-Benzoxazolol; 2(3H)-Benzoxazolone; 2-羟基苯并噁唑; 2-苯并噁唑酮

Database IDs

• CAS Number: 22876-17-1; 59-49-4
• EC Number: 200-430-0
• MDL Number: MFCD00005716
• Beilstein Number: 119481
• PubChem SID: 24849654; 24847836; 162034591
• PubChem CID: 6043

CALCULATED PROPERTIES

• Acid pKa: 9.484334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3315839
• LogD (pH = 7.4): 1.328243
• Log P: 1.3316267
• Molar Refractivity: 36.2642 cm^3
• Polarizability: 13.32622 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139 °C(lit.); 137-140 °C; 139-140°C
• Flash Point: 160 °C; 160°C(320°F); 320 °F

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: DM4905000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 20/22
• Safety Statements: 36; 9-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H332; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P321-P304+P340-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)
• Mechanism of Action: alpha-Amylase inhibitor

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Biological Source: Found in rye seedlings
• Application(s): Allelopatic; Protozoacide
• Empirical Formula (Hill Notation): C7H5NO2

DETAILS

MP Biomedicals - 05208592

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 157058

Packaging
25, 100 g in poly bottle

REFERENCES

• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 698A, (ir)
• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 198A, (nmr)
• Sandmeyer, T., Ber., 1886, 19, 564, (synth)
• Seidel, P., J. Prakt. Chem., 1890, 42, 455, (deriv)
• Williams, R.T., Biochem. J., 1947, 41, 1, (synth)
• Ellwood, J.V. et al., J.O.C., 1967, 32, 2956, (deriv)
• Nagai, T. et al., Bull. Chem. Soc. Jpn., 1973, 46, 2600, (deriv)
• Thompson, M.L., Can. J. Chem., 1973, 51, 3313, (ms)
• Hutchins, J.E.C. et al., J.A.C.S., 1973, 95, 2282, (uv)
• Llinares, J. et al., Can. J. Chem., 1979, 57, 937, (cmr, tautom)
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• Maleski, R.J. et al., J. Het. Chem., 1991, 28, 1937, (synth)
• Press, J.B. et al., J.O.C., 1992, 57, 6335, (synth)
• Patonay, T. et al., Synth. Commun., 1994, 24, 2507, (synth)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BDJ000