2-Methoxyphenyl isothiocyanate

C₈H₇NOSCAS 3288-04-8165.21 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₈H₇NOS
Molar mass: 165.21 g/mol
Exact mass: 165.0248 Da
logP: 2.43Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation86.7% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P403+P233, P405, P501

Identifiers

CAS number

3288-04-8

SMILES

COC1=CC=CC=C1N=C=S

InChIKey

QKAOOWJWWKWWOZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3

Weigh it out

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

Work with 2-Methoxyphenyl 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

3-Isothiocyanato-4-methoxy-1,1'-biphenyl206761-68-464 % similar 2-Methoxyphenyl isocyanate700-87-863 % similar 1-Ethoxy-2-isothiocyanatobenzene23163-84-062 % similar 2,4-Dimethoxyphenyl isothiocyanate33904-03-962 % similar 2,5-Dimethoxyphenyl isothiocyanate40532-06-762 % similar 2-Methoxy-5-methylphenyl isothiocyanate190774-56-260 % similar 5-Chloro-2-methoxyphenyl isothiocyanate63429-99-258 % similar 1-Isothiocyanato-2-(trifluoromethoxy)benzene175205-33-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Methylthio)phenyl isocyanate1632-84-4 4-Methoxyphenyl isothiocyanate2284-20-0 2-Mercapto-5-methylbenzoxazole22876-22-8 2-Methyl-1,2-benzothiazol-3(2H)-one2527-66-4 3-(Methylthio)phenyl isocyanate28479-19-8 6-Methoxybenzothiazole2942-13-4 1-Isothiocyanato-3-methoxybenzene3125-64-2 (1,3-Benzothiazol-2-yl)methanol37859-42-0

Elsewhere

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