4-Methyl-2-nitrophenyl isothiocyanate

C₈H₆N₂O₂SCAS 17614-74-3194.21 g/mol

Open in Covalent MOL file

Isothiocyanate Nitro

Properties

Molecular formula: C₈H₆N₂O₂S
Molar mass: 194.21 g/mol
Exact mass: 194.0150 Da
logP: 2.64Crippen estimate
Polar surface area: 55.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin80% of notifiers
H314 Causes severe skin burns and eye damage80% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H331 Toxic if inhaled80% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

17614-74-3

SMILES

CC1=CC(=C(C=C1)N=C=S)[N+](=O)[O-]

InChIKey

CUQUTWSUXWDJKF-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O2S/c1-6-2-3-7(9-5-13)8(4-6)10(11)12/h2-4H,1H3

Weigh it out

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

Work with 4-Methyl-2-nitrophenyl 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-Methoxy-2-nitrophenyl isothiocyanate23165-60-865 % similar 3,4-Dinitrotoluene610-39-957 % similar 1-Isothiocyanato-2,4-dimethylbenzene39842-01-854 % similar 1,4-Dimethyl-2-nitrobenzene89-58-754 % similar 4-Methyl-2-nitrophenol119-33-551 % similar 2-Bromo-4-methylphenyl isothiocyanate19241-39-551 % similar 4-Fluoro-3-nitrotoluene446-11-751 % similar 1-Bromo-4-methyl-2-nitrobenzene5326-34-151 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4-Nitrophenyl)methyl thiocyanate13287-49-5 2-Methyl-4-nitrophenyl isothiocyanate135805-96-8 Methyl 2,1,3-benzothiadiazole-5-carboxylate175204-21-4 2-Mercapto-5-benzimidazolecarboxylic acid58089-25-1 2-Amino-6-benzothiazolecarboxylic acid93-85-6

Elsewhere

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