CAS 288-14-2|isoxazole|Isoxazole|1,2-oxazole|异噁唑|Isoxazole|1,2-oxazole|异恶唑

Molecular Formula

C₃H₃NO

Molecular Mass

69.06202

Exact Mass

69.02146372

InChI

InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H

InChIKey

CTAPFRYPJLPFDF-UHFFFAOYSA-N

Canonic Smiles

c1ccno1

Isomeric Smiles

c1cnoc1

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.33779064

LogD (pH = 7.4)

0.3377912

Log P

0.3377912

Molar Refractivity

17.5

Polarizability

6.34944

Polar Surface Area

26.03

Rotatable Bonds

Lipinski's Rule of Five

true

IUPAC Traditional name

isoxazole

Synonyms

Isoxazole异噁唑Isoxazole1,2-oxazole异恶唑

IUPAC name

1,2-oxazole

MDL Number

Wikipedia Title

Beilstein Number

PubChem SID

Storage Warning

IRRITANT, FLAMMABLE

Highly Flammable

MSDS Link

false

是

S:20-25-26-37/39

16-33

R:36/37/38

P210

P210-P241-P280-P303+P361+P353-P403+P235-P501A

1993

UN1993

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

UN 1993 3/PG 2

Product Information

Physical Property

No Data Available

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No Data Available

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MP Biomedicals

02155136

1 ml = approx. 1.08 g

05225040

MP Biomedicals Rare Chemical collection

Sigma Aldrich

151637

Packaging
5, 25 g in glass bottle

From Data Sources

• For a review of synthetic reactions using isoxazole compounds, see: Heterocycles, 12, 1343 (1979). For a review of isoxazole chemistry, see: Adv. Het. Chem., 25, 147 (1979).

IUPAC Traditional name

isoxazole

Synonyms

Isoxazole异噁唑Isoxazole1,2-oxazole异恶唑

IUPAC name

1,2-oxazole

MDL Number

Wikipedia Title

Beilstein Number

PubChem SID

1 ml = approx. 1.08 g

05225040

MP Biomedicals Rare Chemical collection

Sigma Aldrich

151637

Packaging
5, 25 g in glass bottle

From Data Sources

• For a review of synthetic reactions using isoxazole compounds, see: Heterocycles, 12, 1343 (1979). For a review of isoxazole chemistry, see: Adv. Het. Chem., 25, 147 (1979).

Safety Information

Product Information

Physical Property

Flammable (F)

Empirical Formula (Hill Notation)

C3H3NO

Boiling Point

93-95°C

95 °C

93-95 °C(lit.)

93-95°C

p𝘒ₐ

-3.0 (of conjugate acid)

Flash Point

12 °C

53.6 °F

8°C(46°F)

Vapor Density

2.4 (vs air)

Hydrophobicity(logP)

0.121

Melting Point

134 - 136°C

Molecule

ID:22384