4-Nitro-3-iodoanisole

C₇H₆INO₃CAS 214279-40-0279.03 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitro

Properties

Molecular formula: C₇H₆INO₃
Molar mass: 279.03 g/mol
Exact mass: 278.9392 Da
logP: 2.21Crippen estimate
Polar surface area: 52.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled100% of notifiers
H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

214279-40-0

SMILES

COC1=CC(=C(C=C1)[N+](=O)[O-])I

InChIKey

NLTAHTYBZZSCIT-UHFFFAOYSA-N

InChI

InChI=1S/C7H6INO3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3

Weigh it out

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

Names and synonyms

1 names

3-Iodo-4-nitroanisole

Work with 4-Nitro-3-iodoanisole

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-Methyl-4-nitroanisole5367-32-869 % similar 5-Methoxy-2-nitrobenzenamine16133-49-667 % similar 2,4-Dimethoxy-1-nitrobenzene4920-84-767 % similar 4-Methoxy-1-methyl-2-nitrobenzene17484-36-565 % similar 5-Methoxy-2-nitrophenol704-14-363 % similar 1,4-Dimethoxy-2-nitrobenzene89-39-462 % similar 4-Methoxy-2-nitroaniline96-96-861 % similar 5-Methoxy-2-nitrobenzaldehyde20357-24-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Iodo-1-methoxy-4-nitrobenzene5399-03-1 2-Iodo-5-nitroanisole5458-84-4 4-Iodo-3-nitroanisole58755-70-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook