chempirical

2-(Bromomethyl)-1,4-benzodioxane

C9H9BrO2CAS 2164-34-3229.07 g/mol

Open in Covalent MOL file
BrOO
Alkyl halideEther

Properties

Molecular formula
C9H9BrO2
Molar mass
229.07 g/mol
Exact mass
227.9786 Da
Boiling point
126–127 °C (at 0.9 Torr)
logP
2.22Crippen estimate
Polar surface area
18.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
2164-34-3
SMILES
BrCC1COc2ccccc2O1
InChIKey
QYLFKNVZIFTCIY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2

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Names and synonyms

9 names
  • 1,4-Benzodioxin, 2-(bromomethyl)-2,3-dihydro-
  • 1,4-Benzodioxan, 2-(bromomethyl)-
  • 2-(Bromomethyl)-2,3-dihydro-1,4-benzodioxin
  • 2-Bromomethyl-1,4-benzodioxan
  • 2-Bromomethyl-2,3-dihydro-1,4-benzodioxin
  • NSC 106871
  • 2-Bromomethyl-2,3-dihydrobenzo[1,4]dioxine
  • 2-(Bromomethyl)-2,3-dihydrobenzo[b][1,4]dioxine
  • (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl bromide

Work with 2-(Bromomethyl)-1,4-benzodioxane

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

2,3-Dihydro-1,4-benzodioxin-2-methanol3663-82-961 % similar 2-Aminomethyl-1,4-benzodioxane4442-59-561 % similar 2-[(2-Methoxyphenoxy)methyl]oxirane2210-74-446 % similar Benzodioxan493-09-444 % similar 1,4-Benzodioxane-2-carboxylic acid34385-93-842 % similar 1,4-Benzodioxane-2-carboxylic acid3663-80-742 % similar O-Cresyl glycidyl ether2210-79-942 % similar 2-[(1-Naphthalenyloxy)methyl]oxirane2461-42-941 % similar

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

Same formula

Methyl 3-bromo-4-methylbenzoate104901-43-1 2-(4-Bromophenyl)-1,3-dioxolane10602-01-4 Methyl 3-(bromomethyl)benzoate1129-28-8 Methyl 2-bromo-3-methylbenzoate131001-86-0 4-(Bromomethyl)phenylacetic acid13737-36-5 Methyl 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9

Elsewhere

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