5-(Bromomethyl)-3-methylisoxazole

C₅H₆BrNOCAS 36958-61-9176.01 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₆BrNO
Molar mass: 176.01 g/mol
Exact mass: 174.9633 Da
logP: 1.88Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage90.5% of notifiers

Aggregated from 21 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

36958-61-9

SMILES

CC1=NOC(=C1)CBr

InChIKey

DMUJLHLWCUMHRT-UHFFFAOYSA-N

InChI

InChI=1S/C5H6BrNO/c1-4-2-5(3-6)8-7-4/h2H,3H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

5-(Bromomethyl)-3-methyl-1,2-oxazole

Work with 5-(Bromomethyl)-3-methylisoxazole

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-isoxazoleacetic acid 9819668-85-052 % similar 3,5-Dimethylisoxazole300-87-844 % similar 5-Amino-3-methylisoxazole14678-02-541 % similar 2-(Bromomethyl)-6-methylpyridine68470-59-736 % similar 3-Methyl-5-isoxazolecarboxylic acid4857-42-534 % similar 3,5-Bis(bromomethyl)toluene19294-04-333 % similar 3,5-Dimethylbenzyl bromide27129-86-833 % similar 2,4,6-Trimethylpyridine108-75-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-3,5-dimethylisoxazole10558-25-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook