4-Bromo-3-methylanisole

C₈H₉BrOCAS 27060-75-9201.06 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₈H₉BrO
Molar mass: 201.06 g/mol
Exact mass: 199.9837 Da
Density: 0.919 g/mL (at 20 °C)
Melting point: 16.5 °C
Boiling point: 108.5 °C (at 12 Torr)
logP: 2.77Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 4 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

27060-75-9

SMILES

COc1ccc(Br)c(C)c1

InChIKey

BLZNSXFQRKVFRP-UHFFFAOYSA-N

InChI

InChI=1S/C8H9BrO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-bromo-4-methoxy-2-methyl-
Anisole, 4-bromo-3-methyl-
1-Bromo-4-methoxy-2-methylbenzene
2-Bromo-5-methoxytoluene
3-Methyl-4-bromoanisole
1-Bromo-2-methyl-4-methoxybenzene

Work with 4-Bromo-3-methylanisole

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

3,4-Dimethylanisole4685-47-663 % similar 1-Bromo-2,4-dimethoxybenzene17715-69-462 % similar 2-Bromo-5-methoxybenzenamine59557-92-560 % similar 2,5-Dimethoxytoluene24599-58-459 % similar 4-Bromo-3-fluoroanisole408-50-458 % similar 1-Bromo-2-fluoro-4-methoxybenzene458-50-458 % similar 2-Bromo-1-iodo-4-methoxybenzene466639-53-258 % similar 1-Bromo-2-chloro-4-methoxybenzene50638-46-558 % similar

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

Same formula

(1S)-1-(4-Bromophenyl)ethan-1-ol100760-04-1 2-Bromobenzeneethanol1074-16-4 1-(2-Bromophenyl)ethan-1-ol114446-55-8 (1S)-1-(3-Bromophenyl)ethan-1-ol134615-22-8 (+)-1-(3-Bromophenyl)ethanol134615-24-0 4-Bromo-2-methylanisole14804-31-0 (4-Bromo-3-methylphenyl)methanol149104-89-2 (4-Bromo-2-methylphenyl)methanol17100-58-2

Elsewhere

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