chempirical

Dimethyl 5-bromoisophthalate

C10H9BrO4CAS 51760-21-5273.08 g/mol

Open in Covalent MOL file
OOBrOO
Aryl halideEster

Properties

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

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

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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 1,3,5-benzenetricarboxylate2672-58-478 % similar Methyl 3-bromo-5-iodobenzoate188813-07-273 % similar Methyl 4-bromobenzoate619-42-168 % similar Methyl 3-bromobenzoate618-89-367 % similar Dimethyl 5-hydroxyisophthalate13036-02-762 % similar 5-Aminoisophthalic acid dimethyl ester99-27-462 % similar Methyl 3,5-dibromo-4-methylbenzoate74896-66-561 % 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

Elsewhere

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