2-Bromo-3,4-difluorobenzoic acid

C₇H₃BrF₂O₂CAS 170108-05-1237.00 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₃BrF₂O₂
Molar mass: 237.00 g/mol
Exact mass: 235.9284 Da
logP: 2.43Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H411 Toxic to aquatic life with long lasting effects50% 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, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

170108-05-1

SMILES

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

InChIKey

SPVFFPDJYPMULI-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrF2O2/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2H,(H,11,12)

Weigh it out

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

Work with 2-Bromo-3,4-difluorobenzoic 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

2,3,4-Trifluorobenzoic acid61079-72-969 % similar 3-Bromo-2,4,5-trifluorobenzoic acid104222-42-666 % similar 2-Bromo-3-fluorobenzoic acid132715-69-663 % similar 3,4-Difluoro-2-hydroxybenzoic acid189283-51-063 % similar 3,4-Difluoro-2-methylbenzoic acid157652-31-861 % similar 2,3-Difluorobenzoic acid4519-39-557 % similar 2,4-Difluoro-3-methylbenzoic acid112857-68-857 % similar 3-Chloro-2,4-difluorobenzoic acid154257-75-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-4,5-difluorobenzoic acid1244642-73-6 4-Bromo-2,2-difluoro-1,3-benzodioxole144584-66-7 4-Bromo-2,6-difluorobenzoic acid183065-68-1 4-Bromo-2,3-difluorobenzoic acid194804-91-6 3-Bromo-2,6-difluorobenzoic acid28314-81-0 4-Bromo-2,5-difluorobenzoic acid28314-82-1 5-Bromo-2,4-difluorobenzoic acid28314-83-2 5-Bromo-2,2-difluorobenzodioxole33070-32-5

Elsewhere

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