1-Bromo-4-fluoro-2-nitrobenzene

C₆H₃BrFNO₂CAS 446-09-3220.00 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₆H₃BrFNO₂
Molar mass: 220.00 g/mol
Exact mass: 218.9331 Da
Melting point: 39.5–40 °C
logP: 2.50Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed85.7% of notifiers
H312 Harmful in contact with skin85.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled85.7% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 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

446-09-3

SMILES

O=[N+]([O-])c1cc(F)ccc1Br

InChIKey

XRXNWKIKQFEOGO-UHFFFAOYSA-N

InChI

InChI=1S/C6H3BrFNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H

Weigh it out

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

Names and synonyms

3 names

Benzene, 1-bromo-4-fluoro-2-nitro-
2-Bromo-5-fluoronitrobenzene
1-Bromo-2-nitro-4-fluorobenzene

Work with 1-Bromo-4-fluoro-2-nitrobenzene

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-Bromo-4-fluoro-1-nitrobenzene700-36-777 % similar 4-Fluoro-1,2-dinitrobenzene364-53-467 % similar 2,5-Dibromonitrobenzene3460-18-266 % similar 1-Bromo-2,4-dinitrobenzene584-48-566 % similar 2,5-Difluoronitrobenzene364-74-963 % similar 1-Bromo-4-chloro-2-nitrobenzene41513-04-662 % similar 1-Bromo-4-methyl-2-nitrobenzene5326-34-162 % similar 4-Bromo-3-nitrobenzenamine53324-38-262 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-2-fluoro-4-nitrobenzene185331-69-5 5-Bromo-2-fluoropyridine-3-carboxylic acid29241-66-5 4-Bromo-2-fluoro-1-nitrobenzene321-23-3 4-Bromo-1-fluoro-2-nitrobenzene364-73-8 6-Bromo-5-fluoro-3-pyridinecarboxylic acid38186-87-7 2-Bromo-5-fluoropyridine-3-carboxylic acid38186-89-9 3-Bromo-2-fluoronitrobenzene58534-94-4 2-Bromo-1-fluoro-3-nitrobenzene59255-94-6

Elsewhere

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