5-Methylisoxazole-3-carbonyl chloride

C₅H₄ClNO₂CAS 39499-34-8145.54 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₄ClNO₂
Molar mass: 145.54 g/mol
Exact mass: 144.9931 Da
Boiling point: 88 °C (at 18 Torr)
logP: 1.36Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

39499-34-8

SMILES

Cc1cc(C(=O)Cl)no1

InChIKey

XMVNMWDLOGSUSM-UHFFFAOYSA-N

InChI

InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)7-9-3/h2H,1H3

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Names and synonyms

3 names

5-Methyl-3-isoxazolecarbonyl chloride
3-Isoxazolecarbonyl chloride, 5-methyl-
5-Methylisoxazol-3-carbonyl chloride

Work with 5-Methylisoxazole-3-carbonyl chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Methyl-5-isoxazolecarboxylic acid3405-77-458 % similar Methyl 5-methyl-3-isoxazolecarboxylate19788-35-354 % similar Ethyl 5-methylisoxazole-3-carboxylate3209-72-150 % similar 2,5-Dimethyl-3-furancarbonyl chloride50990-93-744 % similar 3,5-Dimethylisoxazole300-87-843 % similar 5-Methylfuran-2-carbonyl chloride14003-11-343 % similar 3,5-Dimethylisoxazole-4-carbonyl chloride31301-45-841 % similar 3-(Chloromethyl)-5-methyl-1,2-oxazole35166-37-140 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Gimeracil103766-25-2 5-Methyl-1,2-oxazole-4-carbonyl chloride67305-24-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook