4-Nitrobenzoyl isothiocyanate

C₈H₄N₂O₃SCAS 28115-92-6208.19 g/mol

Open in Covalent MOL file

Isothiocyanate Nitro

Properties

Molecular formula: C₈H₄N₂O₃S
Molar mass: 208.19 g/mol
Exact mass: 207.9943 Da
logP: 1.84Crippen estimate
Polar surface area: 72.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H311 Toxic in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H330 Fatal if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

28115-92-6

SMILES

C1=CC(=CC=C1C(=O)N=C=S)[N+](=O)[O-]

InChIKey

UNYZFXQNOYBLFS-UHFFFAOYSA-N

InChI

InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-1-3-7(4-2-6)10(12)13/h1-4H

Weigh it out

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

Work with 4-Nitrobenzoyl isothiocyanate

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

4-Nitrophenyl isothiocyanate2131-61-557 % similar Benzoyl isothiocyanate532-55-854 % similar 4-Chlorobenzoyl isothiocyanate16794-67-554 % similar 4-Nitrobenzamide619-80-751 % similar P-Nitroacetophenone100-19-650 % similar 4-Nitrobenzoyl chloride122-04-350 % similar Bis(4-nitrophenyl)peroxyanhydride1712-84-150 % similar 4-Nitrobenzoic acid62-23-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook