3-(Difluoromethoxy)bromobenzene

C₇H₅BrF₂OCAS 262587-05-3223.02 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ether

Properties

Molecular formula: C₇H₅BrF₂O
Molar mass: 223.02 g/mol
Exact mass: 221.9492 Da
logP: 3.05Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed22.2% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 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

262587-05-3

SMILES

C1=CC(=CC(=C1)Br)OC(F)F

InChIKey

NWBDGKNKAFGQQL-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BrF2O/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4,7H

Weigh it out

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

Work with 3-(Difluoromethoxy)bromobenzene

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

1-Bromo-3-isopropoxybenzene131738-73-361 % similar 1-Bromo-4-(difluoromethoxy)benzene5905-69-159 % similar 3-Bromoanisole2398-37-057 % similar 3-(Difluoromethoxy)aniline22236-08-456 % similar 3-(Difluoromethoxy)benzyl bromide72768-95-756 % similar (Difluoromethoxy)benzene458-92-454 % similar 1-Bromo-3-(4-fluorophenoxy)benzene50904-38-653 % similar 3-(Difluoromethoxy)benzaldehyde85684-61-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Bromo-2,6-difluoroanisole104197-14-0 4-Bromo-2,6-difluorobenzyl alcohol162744-59-4 1-Bromo-2-(difluoromethoxy)benzene175278-33-8 1-Bromo-4,5-difluoro-2-methoxybenzene202865-58-5 2-Bromo-4,6-difluoroanisole202865-59-6 1-Bromo-2,5-difluoro-4-methoxybenzene202865-60-9 2-Bromo-1,3-difluoro-5-methoxybenzene202865-61-0 5-Bromo-1,2-difluoro-3-methoxybenzene261762-35-0

Elsewhere

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