3-Nitrophenacylamine hydrochloride

C₈H₉ClN₂O₃CAS 36765-84-1216.62 g/mol

Open in Covalent MOL file

Ketone Nitro Primary amine

Properties

Molecular formula: C₈H₉ClN₂O₃
Molar mass: 216.62 g/mol
Exact mass: 216.0302 Da
logP: 1.16Crippen estimate
Polar surface area: 86.2 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, P501

Identifiers

CAS number

36765-84-1

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CN.Cl

InChIKey

BRFUJSROKAAPJT-UHFFFAOYSA-N

InChI

InChI=1S/C8H8N2O3.ClH/c9-5-8(11)6-2-1-3-7(4-6)10(12)13;/h1-4H,5,9H2;1H

Weigh it out

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

Work with 3-Nitrophenacylamine hydrochloride

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′-Nitropropiophenone17408-16-164 % similar 3-Nitrophenacyl bromide2227-64-764 % similar 3'-Nitrobutyrophenone50766-86-461 % similar 3,3′-Dinitrobenzophenone21222-05-957 % similar 3-Nitrobenzophenone2243-80-357 % similar 3-Nitrobenzylamine monohydrochloride26177-43-556 % similar 2-Aminoacetophenone hydrochloride5468-37-155 % similar 3-Nitrobenzoyl bromide13277-62-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

α-Amino-p-nitroacetophenone hydrochloride5425-81-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook