2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate

C₉H₇NO₃CAS 100275-94-3177.16 g/mol

Open in Covalent MOL file

Ether Isocyanate

Properties

Molecular formula: C₉H₇NO₃
Molar mass: 177.16 g/mol
Exact mass: 177.0426 Da
logP: 1.43Crippen estimate
Polar surface area: 47.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Identifiers

CAS number

100275-94-3

SMILES

C1COC2=C(O1)C=CC(=C2)N=C=O

InChIKey

OGVYMEFCSKVNQH-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO3/c11-6-10-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5H,3-4H2

Weigh it out

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

Names and synonyms

1 names

6-Isocyanato-2,3-dihydro-1,4-benzodioxine

Work with 2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate

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

P-Phenylene diisocyanate104-49-450 % similar 3,4-Methylenedioxyphenyl isothiocyanate113504-93-150 % similar 1,3-Diisocyanatobenzene123-61-550 % similar 1-Ethoxy-4-isocyanatobenzene32459-62-450 % similar 3,4-Dichlorophenyl isocyanate102-36-347 % similar 2-Naphthyl isocyanate2243-54-146 % similar 3-Bromophenyl isocyanate23138-55-846 % similar Methylene diphenyl diisocyanate101-68-845 % similar

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

Same formula

5-Carboxyoxindole102359-00-2 N-Methylisatoic anhydride10328-92-4 5-Nitro-2-indanone116530-60-0 N-(Hydroxymethyl)phthalimide118-29-6 2-Nitrocinnamaldehyde1466-88-2 4-Nitrocinnamaldehyde1734-79-8 5-Hydroxyindole-2-carboxylic acid21598-06-1 6-Nitroindanone24623-24-3

Elsewhere

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