Methyl 2-(bromomethyl)benzoate

C₉H₉BrO₂CAS 2417-73-4229.07 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₉H₉BrO₂
Molar mass: 229.07 g/mol
Exact mass: 227.9786 Da
logP: 2.37Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H290 May be corrosive to metals25% of notifiers
H302 Harmful if swallowed75% of notifiers
H312 Harmful in contact with skin75% of notifiers
H314 Causes severe skin burns and eye damage25% of notifiers
H315 Causes skin irritation75% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers
H412 Harmful to aquatic life with long lasting effects50% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, P501

Identifiers

CAS number

2417-73-4

SMILES

COC(=O)C1=CC=CC=C1CBr

InChIKey

QKASDIPENBEWBU-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

1 names

Methyl 2-bromomethylbenzoate

Work with Methyl 2-(bromomethyl)benzoate

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

Dimethyl phthalate131-11-363 % similar Methyl 4-bromo-2-(bromomethyl)benzoate78471-43-963 % similar Methyl 2-(bromomethyl)-4-fluorobenzoate157652-28-362 % similar Methyl 3-bromo-2-(bromomethyl)benzoate337536-14-861 % similar Methyl 4′-(bromomethyl)biphenyl-2-carboxylate114772-38-260 % similar Methyl 2-[(aminosulfonyl)methyl]benzoate112941-26-159 % similar Methyl 2-bromobenzoate610-94-659 % similar Methyl 2-methylbenzoate89-71-454 % 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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