chempirical

2-Bromo-4-methylbenzaldehyde

C8H7BrOCAS 824-54-4199.05 g/mol

Open in Covalent MOL file
OBr
AldehydeAryl halide

Properties

Molecular formula
C8H7BrO
Molar mass
199.05 g/mol
Exact mass
197.9680 Da
logP
2.57Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
824-54-4
SMILES
CC1=CC(=C(C=C1)C=O)Br
InChIKey
MUZMDYCVUCMIDC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO/c1-6-2-3-7(5-10)8(9)4-6/h2-5H,1H3

Weigh it out

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

Reactions

Work with 2-Bromo-4-methylbenzaldehyde

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

2-Bromo-5-methylbenzaldehyde90221-55-972 % similar 2,4-Dimethylbenzaldehyde15764-16-660 % similar 2-Hydroxy-4-methylbenzaldehyde698-27-158 % similar 2-Fluoro-4-methylbenzaldehyde146137-80-656 % similar 2-Bromo-4-hydroxybenzaldehyde22532-60-156 % similar 2-Bromo-4-fluorobenzaldehyde59142-68-656 % similar 5-Methylsalicylaldehyde613-84-356 % similar 2-Bromo-4-chlorobenzaldehyde84459-33-656 % similar

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

Same formula

3-Bromoacetophenone2142-63-4 2′-Bromoacetophenone2142-69-0 4-Bromo-2-methylbenzaldehyde24078-12-4 3-Bromo-4-methyl benzaldehyde36276-24-1 4-(Bromomethyl)benzaldehyde51359-78-5 5-Bromo-2,3-dihydro-1-benzofuran66826-78-6 Phenacyl bromide70-11-1 3-(Bromomethyl)benzaldehyde82072-23-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook