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3,5-Dimethylisoxazole

3,5-Dimethylisoxazole structure

CAS No:
300-87-8
Formula:
C5H7NO
Chemical Name:
3,5-Dimethylisoxazole
Synonyms:
Isoxazole,3,5-dimethyl-;3,5-Dimethylisoxazole;U 21221;NSC 40798;3,5-Dimethyl-1,2-oxazole
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

CLEAR COLOURLESS TO PALE YELLOW LIQUID

3,5-Dimethylisoxazole Basic Attributes

Molecular Weight：

97.117

Exact Mass：

97.12

EC Number：

206-100-2

UNII：

JS7C0HP303

NSC Number：

40798

DSSTox ID：

DTXSID6059784

HScode：

2934999090

Characteristics

PSA：

XLogP3：

1.2

Density：

1.0±0.1 g/cm3

Melting Point：

143-145 °C

Boiling Point：

143 °C

Flash Point：

31.1±0.0 °C

Refractive Index：

1.449

Water Solubility：

H2O: insoluble

Safety Information

Packing level：

Ⅲ

Hazard category：

Transport codes：

1993

wgk germany：

hazard class code：

safety instructions：

S16

RTECS Number：

NY2774200

Marks：

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Hazard Statements：

H226

3,5-Dimethylisoxazole Use and Manufacturing

Methods of Manufacturing

A solution of hydroxylamine hydrochloride(8.34 g, 0.12 mole) in water (10 ml) was added asolution of 2, 4-pentanedione (6) (10.2 g, 0.1 mole) inethanol (10 ml). The mixture was heated under reflxtemperature for 3 hours, then allowed to cool to roomtemperature and poured into cold water (60 ml). Theresulting mixture was extracted with ether (3x40 ml).The combined organic layer was dried (Na2SO4) andevaporated to dryness under reduced pressure. Thebrown oily residue was purifid by distilling underreduce pressure to give 3, 5-dimethylisoxazole (5)(8.10g, 82percent) as a colourless liquid (bp 85- 86 °Cat 150 mmHg);IR (thin fim) nmax: 3132, 2934, 1611, 1455, 1414, 1258, 1011, 886, 795 cm-1; 1H NMR(CDCl3, 400 MHz) d: 5.82 (1H, s, H-4), 2.36 (3H, s, C=CCH3), 2.23 (3H, s, N=CCH3); 13C NMR (CDCl3)d: 11.3, 12.1, 102.3, 159.9, 169.1.

Manufacturing Info：

Isoxazole, 3,5-dimethyl-: ACTIVE

Computed Properties

Molecular Weight:97.12
XLogP3:1.2
Hydrogen Bond Acceptor Count:2
Exact Mass:97.052763847
Monoisotopic Mass:97.052763847
Topological Polar Surface Area:26
Heavy Atom Count:7
Complexity:65.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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