1-Bromo-3,5-bis(1,1-dimethylethyl)benzene

C₁₄H₂₁BrCAS 22385-77-9269.23 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₁₄H₂₁Br
Molar mass: 269.23 g/mol
Exact mass: 268.0827 Da
Melting point: 63–64 °C
Boiling point: 147–148 °C (at 12 Torr)
logP: 5.04Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed40% of notifiers
H315 Causes skin irritation40% of notifiers
H319 Causes serious eye irritation40% of notifiers
H335 May cause respiratory irritation40% of notifiers
H413 May cause long lasting harmful effects to aquatic life40% of notifiers

Aggregated from 5 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, P403+P233, P405, P501

Identifiers

CAS number

22385-77-9

SMILES

CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1

InChIKey

BUOWTUULDKULFI-UHFFFAOYSA-N

InChI

InChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3

Weigh it out

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

Names and synonyms

9 names

Benzene, 1-bromo-3,5-bis(1,1-dimethylethyl)-
Benzene, 1-bromo-3,5-di-tert-butyl-
3,5-Di-tert-butylbromobenzene
1-Bromo-3,5-di-tert-butylbenzene
3,5-Di-tert-butylphenyl bromide
1-Bromo-3,5-tert-butylbenzene
1,3-Di-tert-butyl-5-bromobenzene
1-Bromo-3,5-ditert-butylbenzene
1-Bromo-3,5-Di-t-butylbenzene

Work with 1-Bromo-3,5-bis(1,1-dimethylethyl)benzene

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

1,3-Dibromo-5-tert-butylbenzene129316-09-289 % similar 1,3,5-Tri-tert-butylbenzene1460-02-267 % similar 1-Bromo-3-tert-butylbenzene3972-64-360 % similar 1-Bromo-4-tert-butylbenzene3972-65-457 % similar 3,5-Di-tert-butyltoluene15181-11-052 % similar 3,5-Di-tert-butylphenol1138-52-950 % similar 4-Bromo-4'-(tert-butyl)biphenyl162258-89-150 % similar 3,5-Bis(1,1-dimethylethyl)benzenamine2380-36-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(4-Bromophenyl)octane51554-93-9 1-Bromo-8-phenyloctane54646-75-2

Elsewhere

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