4-Methoxycarbonylphenyl isothiocyanate

C₉H₇NO₂SCAS 3662-78-0193.22 g/mol

Open in Covalent MOL file

Ester Isothiocyanate

Properties

Molecular formula: C₉H₇NO₂S
Molar mass: 193.22 g/mol
Exact mass: 193.0197 Da
logP: 2.21Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 4
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

3662-78-0

SMILES

COC(=O)C1=CC=C(C=C1)N=C=S

InChIKey

WIZODHILGBTPPA-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO2S/c1-12-9(11)7-2-4-8(5-3-7)10-6-13/h2-5H,1H3

Weigh it out

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

Work with 4-Methoxycarbonylphenyl 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

Ethyl 4-isothiocyanatobenzoate1205-06-766 % similar Dimethyl terephthalate120-61-660 % similar 1-(4-Isothiocyanatophenyl)ethan-1-one2131-57-958 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-555 % similar 4-Isothiocyanatobenzoic acid2131-62-654 % similar Methyl 4-biphenylcarboxylate720-75-253 % similar Methyl p-toluate99-75-251 % similar Methyl 4-chlorobenzoate1126-46-150 % similar

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

Same formula

6-Acetyl-2(3H)-benzothiazolone133044-44-7 Methyl 2-isothiocyanatobenzoate16024-82-1 Methyl 3-isothiocyanatobenzoate3125-66-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook