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  • 4-Isoxazolecarboxylicacid, 5-methyl
Name:4-Isoxazolecarboxylicacid, 5-methyl
CAS No:42831-50-5

PRODUCT DESCRIPTION

【Name】
4-Isoxazolecarboxylicacid, 5-methyl-
【Iupac name】
5-methyl-1,2-oxazole-4-carboxylic acid
【CAS Registry number】
42831-50-5
【Synonyms】
5-Methylisoxazole-4-carboxylicacid
【Molecular Formula】
C5H5NO3 (Products with the same molecular formula)
【Molecular Weight】
127.1
【Inchi】
InChI=1/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)/p-1
【Canonical SMILES】
CC1=C(C=NO1)C(=O)O
【MOL File】
42831-50-5.mol

Chemical and Physical Properties

【Appearance】
white to off-white crystals
【Density】
1.348 g/cm3
【Melting Point】
145-147℃
【Boiling Point】
308.3°C at 760 mmHg
【Flash Point】
140.3°C
【Computed Properties】
Molecular Weight:127.0981 [g/mol]
Molecular Formula:C5H5NO3
XLogP3-AA:0.3
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:1
Exact Mass:127.026943
MonoIsotopic Mass:127.026943
Topological Polar Surface Area:63.3
Heavy Atom Count:9
Formal Charge:0
Complexity:125
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S22;S26;S36/37/39
【HazardClass】
IRRITANT
【Hazard Note】
Irritant
【Transport】
25kgs

Use and Manufacturing

【Usage】
Herbicidal activities towards Digitaria ciliaris

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