chempirical

1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate

C10H9BrO4CAS 18643-86-2273.08 g/mol

Open in Covalent MOL file
OOOOBr
Aryl halideEster

Properties

Molecular formula
C10H9BrO4
Molar mass
273.08 g/mol
Exact mass
271.9684 Da
Melting point
113–114 °C
logP
2.02Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
18643-86-2
SMILES
COC(=O)c1ccc(C(=O)OC)c(Br)c1
InChIKey
VUMPFOPENBVFOF-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3

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Names and synonyms

8 names
  • 1,4-Benzenedicarboxylic acid, 2-bromo-, 1,4-dimethyl ester
  • Terephthalic acid, bromo-, dimethyl ester
  • 1,4-Benzenedicarboxylic acid, 2-bromo-, dimethyl ester
  • Dimethyl monobromoterephthalate
  • Dimethyl 2-bromoterephthalate
  • Dimethyl bromoterephthalate
  • Dimethyl 2-bromobenzene-1,4-dicarboxylate
  • 1,4-Dimethyl 2-bromobenzene-1,4-dicarboxylate

Work with 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate

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

Trimethyl trimellitate2459-10-169 % similar Methyl 3-bromo-4-methylbenzoate104901-43-169 % similar Methyl 2-bromo-4-methylbenzoate87808-49-969 % similar Methyl 4-amino-3-bromobenzoate106896-49-567 % similar Methyl 3-bromo-4-fluorobenzoate82702-31-667 % similar Methyl 2-bromobenzoate610-94-664 % similar Dimethyl 3-aminoterephthalate5372-81-663 % similar Methyl 4-bromo-3-hydroxybenzoate106291-80-962 % similar

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

Same formula

Dimethyl 5-bromoisophthalate51760-21-5

Elsewhere

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