3-Iodobenzylamine

C₇H₈INCAS 696-40-2233.05 g/mol

Open in Covalent MOL file

Aryl halide Primary amine

Properties

Molecular formula: C₇H₈IN
Molar mass: 233.05 g/mol
Exact mass: 232.9701 Da
Melting point: 248–249 °C
Boiling point: 132 °C (at 8 Torr)
logP: 1.75Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage15.2% of notifiers
H315 Causes skin irritation84.8% of notifiers
H317 May cause an allergic skin reaction84.8% of notifiers
H319 Causes serious eye irritation84.8% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled84.8% of notifiers
H335 May cause respiratory irritation84.8% of notifiers
H361 Suspected of damaging fertility or the unborn child84.8% of notifiers

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

Precautionary statements

P203, P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501

Identifiers

CAS number

696-40-2

SMILES

NCc1cccc(I)c1

InChIKey

LQLOGZQVKUNBRX-UHFFFAOYSA-N

InChI

InChI=1S/C7H8IN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2

Weigh it out

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

Names and synonyms

6 names

Benzenemethanamine, 3-iodo-
Benzylamine, m-iodo-
3-Iodobenzenemethanamine
m-Iodobenzylamine
NSC 96895
(3-Iodophenyl)methanamine

Work with 3-Iodobenzylamine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

m-Iodobenzylamine hydrochloride3718-88-5Salt

Similar compounds

M-Xylylenediamine1477-55-065 % similar 3-Iodobenzyl bromide49617-83-657 % similar (3-Iodophenyl)methanol57455-06-857 % similar 3-Fluorobenzylamine100-82-354 % similar 3-Chlorobenzylamine4152-90-354 % similar 3-Aminobenzylamine4403-70-754 % similar 1,3-Diiodobenzene626-00-652 % similar 3-Methylbenzylamine100-81-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Iodo-2-methylaniline13194-68-8 2-Iodo-5-methylbenzenamine13194-69-9 2-Iodo-4-methylaniline29289-13-2 3-Iodo-4-methylbenzenamine35944-64-0 4-Iodobenzylamine39959-59-6 5-Iodo-o-toluidine83863-33-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook