Methyl 3,5-bistrifluoromethylbenzoate

C₁₀H₆F₆O₂CAS 26107-80-2272.15 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₀H₆F₆O₂
Molar mass: 272.15 g/mol
Exact mass: 272.0272 Da
logP: 3.51Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

26107-80-2

SMILES

COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

InChIKey

LTYNBDAJUXZFHP-UHFFFAOYSA-N

InChI

InChI=1S/C10H6F6O2/c1-18-8(17)5-2-6(9(11,12)13)4-7(3-5)10(14,15)16/h2-4H,1H3

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

Names and synonyms

2 names

Benzoic acid, 3,5-bis(trifluoromethyl)-, methyl ester
3,5-Bis(trifluoromethyl)benzoic acid methyl ester

Work with Methyl 3,5-bistrifluoromethylbenzoate

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-trifluoromethylbenzoate2557-13-371 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-461 % similar Bis (trifluoromethyl)acetophenone30071-93-355 % similar Methyl 2-amino-4-(trifluoromethyl)benzoate61500-87-654 % similar Methyl 2-amino-5-(trifluoromethyl)benzoate117324-58-053 % similar Methyl 3,5-dibromobenzoate51329-15-852 % similar Dimethyl 5-bromoisophthalate51760-21-552 % similar Dimethyl terephthalate120-61-650 % similar

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

Same formula

2,5-Bis(trifluoromethyl)benzeneacetic acid302912-02-3 3,5-Bis(trifluoromethyl)phenylacetic acid85068-33-3

Elsewhere

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