3-Bromo-4-iodotoluene

C₇H₆BrICAS 71838-16-9296.93 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₆BrI
Molar mass: 296.93 g/mol
Exact mass: 295.8698 Da
logP: 3.36Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled25% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

71838-16-9

SMILES

CC1=CC(=C(C=C1)I)Br

InChIKey

PLAKKSAFIZVHJP-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BrI/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3

Weigh it out

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

Work with 3-Bromo-4-iodotoluene

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

Bromo-p-xylene553-94-662 % similar 1,2-Dibromo-4-methylbenzene60956-23-260 % similar 1-Iodo-2,4-dimethylbenzene4214-28-258 % similar 1-Bromo-2,4-dimethylbenzene583-70-056 % similar 2-Chloro-1-iodo-4-methylbenzene116632-42-954 % similar 2-Iodo-1,4-dimethylbenzene1122-42-552 % similar 3,5-Dibromo-4-iodotoluene175278-10-152 % similar 2-Iodo-5-methylbenzenamine13194-69-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-2-iodotoluene116632-39-4 4-Iodobenzyl bromide16004-15-2 2-Bromo-5-iodotoluene202865-85-8 2-Iodobenzyl bromide40400-13-3 3-Iodobenzyl bromide49617-83-6 2-Bromo-6-iodotoluene97456-81-0

Elsewhere

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