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Allylsevenolum

CAS: 57-06-7 | C4H5NS

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 57-06-7
Molecular Formula: C4H5NS
Molecular Weight: 99.15799999999999 g/mol

Names and Synonyms:

Allylsevenolum
Allyl Isothiocyanate
1-Propene, 3-isothiocyanato-
Isothiocyanic acid, allyl ester
3-Isothiocyanato-1-propene
AITC
Allyl isothiocyanate
2-Propenyl isothiocyanate
Redskin
Oleum sinapis
Senfoel
Carbospol
Allyl thioisocyanate
Allyspol
Allyspol 75EC
NSC 5572
Wasaouro EXT
Wasaouro

Identifiers:

SMILES:
C=CCN=C=S
InChI:
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 99.15799999999999 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 99.01427016 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 6 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 2 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 12.36 Ų RDKit

Physical Properties

Property Value Source
LogP 1.2752 RDKit
molecular_mass 99.16 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Allyl_isothiocyanate None Legacy Database
cas-boiling-point 148-154 °C None Legacy Database
cas-canonical-smile S=C=NCC=C None Legacy Database
cas-density 1.013-1.020 g/cm3 None Legacy Database
cas-inchi InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 None Legacy Database
cas-inchi-key InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N None Legacy Database
cas-melting-point -80 °C None Legacy Database
cas-name Allyl isothiocyanate None Legacy Database
wikipedia-name Allyl isothiocyanate None Legacy Database

Molar

Property Value Source
Molar Refractivity 30.089999999999993 RDKit

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