chempirical

2-Bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one

C9H9BrO3CAS 62932-94-9245.07 g/mol

Open in Covalent MOL file
OBrOHOH
AlcoholAlkyl halideKetonePhenol

Properties

Molecular formula
C9H9BrO3
Molar mass
245.07 g/mol
Exact mass
243.9735 Da
logP
1.46Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
62932-94-9
SMILES
C1=CC(=C(C=C1C(=O)CBr)CO)O
InChIKey
XWRBIXFTHXFQKC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO3/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3,11-12H,4-5H2

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Names and synonyms

1 names
  • 2-Bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one

Work with 2-Bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one

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

5-(2-Bromoacetyl)-2-hydroxybenzaldehyde115787-50-360 % similar 5-(2-Bromoacetyl)-2-hydroxybenzamide73866-23-656 % similar 2-Bromo-1-(4-hydroxyphenyl)ethanone2491-38-551 % similar 2-Bromo-1-(3-hydroxyphenyl)ethanone2491-37-450 % similar 2-[(1,1-Dimethylethyl)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone64092-10-050 % similar 2-Bromo-1-(3,4-dichlorophenyl)ethanone2632-10-248 % similar 2-Bromo-1-(3,4-difluorophenyl)ethan-1-one40706-98-748 % similar 2-(Bromoacetyl)naphthalene613-54-748 % similar

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

Same formula

Methyl 4-bromo-2-methoxybenzoate139102-34-4 3-Bromo-5-ethoxy-4-hydroxybenzaldehyde3111-37-3 4-Bromo-3,5-dimethoxybenzaldehyde31558-40-4 4-Bromo-2,5-dimethoxybenzaldehyde31558-41-5 Methyl 2-bromo-5-methoxybenzoate35450-36-3 Methyl 3-bromo-4-methoxybenzoate35450-37-4 6-Bromoveratraldehyde5392-10-9 2-Bromo-4-methoxybenzeneacetic acid66916-99-2

Elsewhere

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