Methyl 2-(bromomethyl)-4-fluorobenzoate

C₉H₈BrFO₂CAS 157652-28-3247.06 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ester

Properties

Molecular formula: C₉H₈BrFO₂
Molar mass: 247.06 g/mol
Exact mass: 245.9692 Da
logP: 2.51Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, P501

Identifiers

CAS number

157652-28-3

SMILES

COC(=O)C1=C(C=C(C=C1)F)CBr

InChIKey

DAYFMDZWYCRYEJ-UHFFFAOYSA-N

InChI

InChI=1S/C9H8BrFO2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3

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Names and synonyms

1 names

Methyl 2-bromomethyl-4-fluoro-benzoate

Work with Methyl 2-(bromomethyl)-4-fluorobenzoate

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

Methyl 4-bromo-2-(bromomethyl)benzoate78471-43-968 % similar Methyl 2,4-difluorobenzoate106614-28-262 % similar Methyl 2-(bromomethyl)benzoate2417-73-462 % similar Methyl 2-amino-4-fluorobenzoate2475-81-260 % similar Methyl 4-fluoro-2-methoxybenzoate204707-42-659 % similar Methyl 4-fluoro-2-hydroxybenzoate392-04-159 % similar Methyl 2-bromo-5-fluorobenzoate6942-39-859 % similar Methyl 5-fluoro-2-(2-methoxy-2-oxoethyl)benzoate2326068-11-357 % similar

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

Same formula

3-(4-Bromo-2-fluorophenyl)propanoic acid134057-95-7

Elsewhere

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