3,4-Methylenedioxyphenyl isothiocyanate

C₈H₅NO₂SCAS 113504-93-1179.19 g/mol

Open in Covalent MOL file

Acetal Ether Isothiocyanate

Properties

Molecular formula: C₈H₅NO₂S
Molar mass: 179.19 g/mol
Exact mass: 179.0041 Da
logP: 2.15Crippen estimate
Polar surface area: 30.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

113504-93-1

SMILES

C1OC2=C(O1)C=C(C=C2)N=C=S

InChIKey

UVVSPZKAEJHDCY-UHFFFAOYSA-N

InChI

InChI=1S/C8H5NO2S/c12-4-9-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2

Weigh it out

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

Names and synonyms

1 names

1,3-Benzodioxole, 5-isothiocyanato-

Work with 3,4-Methylenedioxyphenyl 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-Isothiocyanato-1,2-dimethoxybenzene33904-04-059 % similar 2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate100275-94-350 % similar Bitoscanate4044-65-950 % similar N-1,3-Benzodioxol-5-ylacetamide13067-19-147 % similar 1-Ethoxy-4-isothiocyanatobenzene3460-49-946 % similar 3,4-Difluorophenyl isothiocyanate113028-75-446 % similar 4-Isothiocyanato-1,2-dimethylbenzene19241-17-946 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-946 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Isothiocyanatobenzoic acid2131-62-6 3-Isothiocyanatobenzoic acid2131-63-7 6-Benzothiazolecarboxylic acid3622-35-3 Thieno(2,3-b)pyridine-2-carboxylic acid59944-76-2 Benzothiazole-5-carboxylic acid68867-17-4

Elsewhere

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