Methyl 2-amino-4-(trifluoromethyl)benzoate

C₉H₈F₃NO₂CAS 61500-87-6219.16 g/mol

Open in Covalent MOL file

Alkyl halide Ester Primary amine

Properties

Molecular formula: C₉H₈F₃NO₂
Molar mass: 219.16 g/mol
Exact mass: 219.0507 Da
Melting point: 65–68 °C
logP: 2.07Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

61500-87-6

SMILES

COC(=O)c1ccc(C(F)(F)F)cc1N

InChIKey

DZICUHOFOOPVFM-UHFFFAOYSA-N

InChI

InChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3

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

Names and synonyms

2 names

Benzoic acid, 2-amino-4-(trifluoromethyl)-, methyl ester
2-Amino-4-trifluoromethylbenzoic acid methyl ester

Work with Methyl 2-amino-4-(trifluoromethyl)benzoate

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 2-amino-4-fluorobenzoate2475-81-262 % similar Dimethyl 3-aminoterephthalate5372-81-661 % similar Methyl 2-nitro-4-(trifluoromethyl)benzoate228418-45-960 % similar Methyl 4-(trifluoromethyl)benzoate2967-66-058 % similar Methyl 2-amino-4-bromobenzoate135484-83-257 % similar 4-(Trifluoromethyl)anthranilic acid402-13-157 % similar Methyl 2-amino-4-chlorobenzoate5900-58-357 % similar Methyl 3-(trifluoromethyl)benzoate2557-13-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-amino-5-(trifluoromethyl)benzoate117324-58-0 4-(Trifluoromethyl)-dl-phenylglycine142012-65-5 Ethyl 2-(Trifluoromethyl)nicotinate208517-35-5 2-(Trifluoromethyl)-DL-phenylglycine240490-00-0 3-(Trifluoromethyl)-DL-phenylglycine242475-26-9 Ethyl 6-(trifluoromethyl)-3-pyridinecarboxylate597532-36-0

Elsewhere

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