2-Amino-4-bromo-3-fluorobenzoic acid

C₇H₅BrFNO₂CAS 1416013-62-1234.02 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₅BrFNO₂
Molar mass: 234.02 g/mol
Exact mass: 232.9488 Da
logP: 1.87Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 4 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

1416013-62-1

SMILES

C1=CC(=C(C(=C1C(=O)O)N)F)Br

InChIKey

SFRJQFICUQFDFU-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BrFNO2/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2H,10H2,(H,11,12)

Weigh it out

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

Work with 2-Amino-4-bromo-3-fluorobenzoic 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

4-Bromo-2,3-difluorobenzoic acid194804-91-671 % similar 3-Bromo-2-fluorobenzoic acid161957-56-861 % similar 2-Amino-3-bromobenzoic acid20776-51-661 % similar 2-Amino-3,5-dibromo-6-fluorobenzoic acid175135-10-155 % similar 3-Bromo-2,6-difluorobenzoic acid28314-81-054 % similar 4-Amino-2,3-difluorobenzoic acid194804-85-853 % similar 2-Bromo-4-fluorobenzoic acid1006-41-351 % similar 5-Amino-2-bromobenzoic acid2840-02-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 5-bromo-3-fluoropyridine-2-carboxylate1211538-72-5 3-Fluoro-4-nitrobenzyl bromide131858-37-2 4-Fluoro-3-nitrobenzyl bromide15017-52-4 2-(Bromomethyl)-1-fluoro-3-nitrobenzene1958-93-6 4-Bromo-5-fluoro-2-nitrotoluene224185-19-7 2-Amino-3-bromo-5-fluorobenzoic acid259269-84-6 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene502496-33-5 4-Bromo-2-fluoro-6-nitrotoluene502496-34-6

Elsewhere

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