1-Bromo-2,3,4,5,6-pentamethylbenzene

C₁₁H₁₅BrCAS 5153-40-2227.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₅Br
Molar mass: 227.14 g/mol
Exact mass: 226.0357 Da
Melting point: 160.5 °C
logP: 3.99Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers
H413 May cause long lasting harmful effects to aquatic life97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5153-40-2

SMILES

Cc1c(C)c(C)c(Br)c(C)c1C

InChIKey

XPDQRULPGCFCLX-UHFFFAOYSA-N

InChI

InChI=1S/C11H15Br/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3

Weigh it out

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Names and synonyms

6 names

Benzene, 1-bromo-2,3,4,5,6-pentamethyl-
Benzene, bromopentamethyl-
Bromopentamethylbenzene
2,3,4,5,6-Pentamethylbromobenzene
NSC 340
Pentamethylbromobenzene

Work with 1-Bromo-2,3,4,5,6-pentamethylbenzene

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

1,4-Dibromo-2,3,5,6-tetramethylbenzene1646-54-492 % similar 1,3,5-Tribromo-2,4,6-trimethylbenzene608-72-077 % similar 2,3,5,6-Tetrabromo-p-xylene23488-38-264 % similar Pentabromotoluene87-83-260 % similar 3-Bromo-1,2,4,5-tetramethylbenzene1646-53-353 % similar Hexamethylbenzene87-85-450 % similar 1,5-Dibromo-2,4-bis-bromomethyl-benzene35510-03-345 % similar 2,3,5,6-Tetrabromo-4-methylphenol37721-75-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-5-phenylpentane14469-83-1 4-tert-Butylbenzyl bromide18880-00-7 1-Bromo-4-pentylbenzene51554-95-1

Elsewhere

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