2-Amino-3,5-dibromo-6-fluorobenzoic acid

C₇H₄Br₂FNO₂CAS 175135-10-1312.92 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₄Br₂FNO₂
Molar mass: 312.92 g/mol
Exact mass: 310.8593 Da
logP: 2.63Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
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 irritation100% 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

175135-10-1

SMILES

Nc1c(Br)cc(Br)c(F)c1C(=O)O

InChIKey

DHWCACOUGDPIBD-UHFFFAOYSA-N

InChI

InChI=1S/C7H4Br2FNO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13)

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Names and synonyms

1 names

Benzoic acid, 2-amino-3,5-dibromo-6-fluoro-

Work with 2-Amino-3,5-dibromo-6-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

2-Amino-3,4,5,6-tetrafluorobenzoic acid1765-42-057 % similar 4-Amino-3,5-dibromobenzoic acid4123-72-256 % similar 2-Amino-4-bromo-3-fluorobenzoic acid1416013-62-155 % similar 2-Amino-3-bromo-5-fluorobenzoic acid259269-84-655 % similar 4-Amino-2,3,5,6-tetrafluorobenzoic acid944-43-454 % similar 3-Bromo-2,6-difluorobenzoic acid28314-81-054 % similar 3-Bromo-4,5-difluorobenzoic acid1244642-73-650 % similar 2-Amino-3,5-dibromobenzoic acid609-85-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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