5-Bromoisophthalaldehyde

C₈H₅BrO₂CAS 120173-41-3213.03 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide

Properties

Molecular formula: C₈H₅BrO₂
Molar mass: 213.03 g/mol
Exact mass: 211.9473 Da
logP: 2.07Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

120173-41-3

SMILES

C1=C(C=C(C=C1C=O)Br)C=O

InChIKey

QAQOLRCTTDVBAK-UHFFFAOYSA-N

InChI

InChI=1S/C8H5BrO2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-5H

Weigh it out

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

Names and synonyms

1 names

5-Bromobenzene-1,3-dicarbaldehyde

Work with 5-Bromoisophthalaldehyde

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

3,5-Dibromobenzaldehyde56990-02-489 % similar 3-Bromo-5-fluorobenzaldehyde188813-02-768 % similar 3-Bromo-5-chlorobenzaldehyde188813-05-068 % similar 1,3,5-Benzenetricarboxaldehyde3163-76-667 % similar 4-Bromobenzaldehyde1122-91-464 % similar 3-Bromo-5-methoxybenzaldehyde262450-65-761 % similar 3-Bromo-5-(trifluoromethyl)benzaldehyde477535-41-461 % similar 3-Bromobenzaldehyde3132-99-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Bromo-3 H-isobenzofuran-1-one19477-73-7 6-Bromo-1-benzofuran-3(2H)-one201809-69-0 5-Bromophthalide64169-34-2 3-Bromophthalide6940-49-4 2-Bromobenzene-1,3-dialdehyde79839-49-9

Elsewhere

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