Dimethyl 5-bromoisophthalate

C₁₀H₉BrO₄CAS 51760-21-5273.08 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₁₀H₉BrO₄
Molar mass: 273.08 g/mol
Exact mass: 271.9684 Da
logP: 2.02Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed87% of notifiers
H315 Causes skin irritation15.2% of notifiers
H319 Causes serious eye irritation15.2% of notifiers
H335 May cause respiratory irritation13% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

51760-21-5

SMILES

COC(=O)c1cc(Br)cc(C(=O)OC)c1

InChIKey

QUJINGKSNJNXEB-UHFFFAOYSA-N

InChI

InChI=1S/C10H9BrO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

6 names

1,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-dimethyl ester
1,3-Benzenedicarboxylic acid, 5-bromo-, dimethyl ester
5-Bromoisophthalic acid dimethyl ester
Dimethyl 5-bromo-1,3-benzenedicarboxylate
Dimethyl 3-bromoisophthalate
1,3-Dimethyl 5-bromobenzene-1,3-dicarboxylate

Work with Dimethyl 5-bromoisophthalate

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 3,5-dibromobenzoate51329-15-892 % similar Trimethyl benzene-1,3,5-tricarboxylate2672-58-478 % similar Methyl 3-bromo-5-iodobenzoate188813-07-273 % similar Methyl 5-bromo-3-hydroxybenzoate192810-12-173 % similar Dimethyl 4-bromopyridine-2,6-dicarboxylate162102-79-669 % similar Methyl 4-bromobenzoate619-42-168 % similar Methyl 3-bromo-5-(trifluoromethyl)benzoate187331-46-067 % similar Methyl 3-bromobenzoate618-89-367 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-2 3-Bromo-4-hydroxy-5-methoxycinnamic acid6948-33-0

Elsewhere

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