2-(1-Adamantyl)-4-bromoanisole

C₁₇H₂₁BrOCAS 104224-63-7321.26 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₁₇H₂₁BrO
Molar mass: 321.26 g/mol
Exact mass: 320.0776 Da
Melting point: 138–139 °C
logP: 4.93Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed12.5% of notifiers
H302 Harmful if swallowed37.5% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H332 Harmful if inhaled37.5% of notifiers
H335 May cause respiratory irritation62.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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

104224-63-7

SMILES

COc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2

InChIKey

QQAMHHZQONQBFZ-UHFFFAOYSA-N

InChI

InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3

Weigh it out

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

Names and synonyms

7 names

Tricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)-
1-(5-Bromo-2-methoxyphenyl)tricyclo[3.3.1.13,7]decane
2-Adamantyl-4-bromoanisole
2-(1-Adamantyl)-4-bromomethoxybenzene
1-Methoxy-2-(1-adamantyl)-4-bromobenzene
4-Bromo-2-(1-adamantyl)anisole
1-(5-Bromo-2-methoxyphenyl)adamantane

Work with 2-(1-Adamantyl)-4-bromoanisole

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

4-Bromo-1-methoxy-2-(trifluoromethyl)benzene1514-11-061 % similar 2-(1-Adamantyl)-4-bromophenol104224-68-259 % similar Bromoveratrole2859-78-150 % similar 5-Bromo-2-methoxyphenol37942-01-149 % similar Adapalene106685-40-948 % similar Adapalene methyl ester106685-41-048 % similar 2,4-Dibromoanisole21702-84-147 % similar 4-Bromo-2-methylanisole14804-31-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook