Methyl 5-bromo-2-formylbenzoate

C9H7BrO3CAS 1016163-89-5243.06 g/mol

Open in Covalent MOL file
OOBrO
AldehydeAryl halideEster

Properties

Molecular formula
C9H7BrO3
Molar mass
243.06 g/mol
Exact mass
241.9579 Da
logP
2.05Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1016163-89-5
SMILES
COC(=O)C1=C(C=CC(=C1)Br)C=O
InChIKey
ZYGJVCDDZZSSEE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7BrO3/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-5H,1H3

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Names and synonyms

1 names
  • Methyl 5-bromo-2-formylbenzoate, 98%

Work with Methyl 5-bromo-2-formylbenzoate

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-Bromo-2-hydroxybenzoic acid methyl ester4068-76-264 % similar Methyl 2,5-dibromobenzoate57381-43-863 % similar Methyl 5-bromo-2-methylbenzoate79669-50-462 % similar Methyl 2-formylbenzoate4122-56-961 % similar Methyl 5-bromo-2-iodobenzoate181765-86-660 % similar Methyl 2-amino-5-bromobenzoate52727-57-860 % similar Methyl 2-amino-4-bromobenzoate135484-83-257 % similar Benzoic acid,4-bromo-2-methyl-,methyl ester99548-55-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(2-Bromoacetyl)-2-hydroxybenzaldehyde115787-50-3 4-(2-Bromo-acetyl)-benzoic acid20099-90-5 1-(1,3-Benzodioxol-5-yl)-2-bromoethanone40288-65-1

Elsewhere

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