4-Iodo-3-nitrotoluene

C7H6INO2CAS 5326-39-6263.03 g/mol

Open in Covalent MOL file
IN+OO−
Aryl halideNitro

Properties

Molecular formula
C7H6INO2
Molar mass
263.03 g/mol
Exact mass
262.9443 Da
logP
2.51Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 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
5326-39-6
SMILES
CC1=CC(=C(C=C1)I)[N+](=O)[O-]
InChIKey
DKYCDXAZCHMPSJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6INO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

Weigh it out

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

Work with 4-Iodo-3-nitrotoluene

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-Dimethyl-2-nitrobenzene89-58-769 % similar 3,4-Dinitrotoluene610-39-968 % similar 2,4-Dinitroiodobenzene709-49-964 % similar 4-Nitro-m-xylene89-87-264 % similar 4-Fluoro-1-iodo-2-nitrobenzene364-77-262 % similar 4-Bromo-1-iodo-2-nitrobenzene112671-42-860 % similar 4-Methyl-2-nitrophenol119-33-560 % similar 4-Fluoro-3-nitrotoluene446-11-760 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Iodo-2-methoxynicotinaldehyde158669-26-2 3-Iodoisonicotinic acid methyl ester188677-49-8 2-Amino-4-iodo-benzoic acid20776-54-9 2-Amino-3-iodobenzoic acid20776-55-0 4-Amino-3-iodobenzoic acid2122-63-6 4-Iodo-2-nitrotoluene41252-97-5 1-Iodo-2-methyl-4-nitrobenzene5326-38-5 2-Amino-5-iodobenzoic acid5326-47-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook