2,5-Dimethoxyphenyl isothiocyanate

C9H9NO2SCAS 40532-06-7195.24 g/mol

Open in Covalent MOL file
OONS
EtherIsothiocyanate

Properties

Molecular formula
C9H9NO2S
Molar mass
195.24 g/mol
Exact mass
195.0354 Da
logP
2.44Crippen estimate
Polar surface area
30.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number
40532-06-7
SMILES
COC1=CC(=C(C=C1)OC)N=C=S
InChIKey
RADQLZMDTYWZKA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2S/c1-11-7-3-4-9(12-2)8(5-7)10-6-13/h3-5H,1-2H3

Weigh it out

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

Work with 2,5-Dimethoxyphenyl 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

2-Methoxy-5-methylphenyl isothiocyanate190774-56-269 % similar 5-Chloro-2-methoxyphenyl isothiocyanate63429-99-267 % similar 3-Isothiocyanato-4-methoxy-1,1'-biphenyl206761-68-463 % similar 2-Methoxyphenyl isothiocyanate3288-04-862 % similar 4-Methoxyphenyl isothiocyanate2284-20-056 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-254 % similar 4-Methoxy-2-nitrophenyl isothiocyanate23165-60-853 % similar 1,2,4-Trimethoxybenzene135-77-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Dimethoxyphenyl isothiocyanate104968-58-3 2,4-Dimethoxyphenyl isothiocyanate33904-03-9 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-0 TOSMIC36635-61-7 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook