4-(1-Azi-2,2,2-trifluoroethyl)benzoic acid

C₉H₅F₃N₂O₂CAS 85559-46-2230.15 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₉H₅F₃N₂O₂
Molar mass: 230.15 g/mol
Exact mass: 230.0303 Da
logP: 2.57Crippen estimate
Polar surface area: 62.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

85559-46-2

SMILES

C1=CC(=CC=C1C(=O)O)C2(N=N2)C(F)(F)F

InChIKey

CZPAJVBVULSLGG-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)

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Names and synonyms

1 names

4-(3-Trifluoromethyldiazirino)benzoic acid

Work with 4-(1-Azi-2,2,2-trifluoroethyl)benzoic acid

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

2,2-Bis(4-carboxyphenyl)hexafluoropropane1171-47-767 % similar 4-(Trifluoromethyl)benzoic acid455-24-361 % similar Tetrakis(4-carboxyphenyl)methane160248-28-256 % similar 4'-Trifluoromethylbiphenyl-4-carboxylic acid195457-71-756 % similar Terephthalic acid100-21-052 % similar para-tert-Butylbenzoic acid98-73-751 % similar 4-(Trifluoroacetyl)benzoic acid58808-59-650 % similar 4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzyl Alcohol87736-88-749 % similar

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

Same formula

2-Nitro-4-(trifluoromethyl)benzeneacetonitrile13544-06-4 2-(Trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid73221-19-9

Elsewhere

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