4-Bromo-3-bromomethyl-benzoic acid methyl ester

C₉H₈Br₂O₂CAS 142031-67-2307.97 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ester

Properties

Molecular formula: C₉H₈Br₂O₂
Molar mass: 307.97 g/mol
Exact mass: 305.8891 Da
logP: 3.13Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

142031-67-2

SMILES

COC(=O)C1=CC(=C(C=C1)Br)CBr

InChIKey

GRJDNFSKEWOMIM-UHFFFAOYSA-N

InChI

InChI=1S/C9H8Br2O2/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4H,5H2,1H3

Weigh it out

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

Names and synonyms

1 names

Methyl 4-Bromo-3-(bromomethyl)benzoate

Work with 4-Bromo-3-bromomethyl-benzoic acid methyl ester

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-(bromomethyl)-3-methoxybenzoate70264-94-763 % similar Methyl 4-bromo-3-methylbenzoate148547-19-762 % similar Methyl 4-bromo-3-hydroxybenzoate106291-80-960 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-259 % similar Methyl 4-(bromomethyl)benzoate2417-72-358 % similar Methyl 3-bromo-4-methylbenzoate104901-43-157 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-357 % similar Methyl 4-amino-3-bromobenzoate106896-49-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-bromo-2-(bromomethyl)benzoate337536-14-8 2,3-Dibromo-3-phenylpropanoic acid6286-30-2 Methyl 3,5-dibromo-4-methylbenzoate74896-66-5 Methyl 4-bromo-2-(bromomethyl)benzoate78471-43-9

Elsewhere

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