5-Chloro-2-methoxyphenyl isothiocyanate

C₈H₆ClNOSCAS 63429-99-2199.65 g/mol

Open in Covalent MOL file

Aryl halide Ether Isothiocyanate

Properties

Molecular formula: C₈H₆ClNOS
Molar mass: 199.65 g/mol
Exact mass: 198.9859 Da
logP: 3.08Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

63429-99-2

SMILES

COC1=C(C=C(C=C1)Cl)N=C=S

InChIKey

WGLDKQQXEWPFAR-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNOS/c1-11-8-3-2-6(9)4-7(8)10-5-12/h2-4H,1H3

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Names and synonyms

1 names

4-Chloro-2-isothiocyanato-1-methoxy-benzene

Work with 5-Chloro-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

4-Chloro-2-isocyanato-1-methoxybenzene55440-54-568 % similar 2,5-Dimethoxyphenyl isothiocyanate40532-06-767 % similar 2-Methoxy-5-methylphenyl isothiocyanate190774-56-265 % similar 3-Isothiocyanato-4-methoxy-1,1'-biphenyl206761-68-460 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-259 % similar 2-Methoxyphenyl isothiocyanate3288-04-858 % similar 2,5-Dichlorophenyl isothiocyanate3386-42-358 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloro-6-methoxybenzothiazole2605-14-3 7-Chloro-2H-1,4-benzothiazin-3(4H)-one5333-05-1

Elsewhere

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