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| CAS Number | 8007-40-7 |
| Catalog Number | AG01FORT(AGN-PC-0UG87B) |
| Chemical Name | 3-isothiocyanatoprop-1-ene |
| IUPAC Name | 3-isothiocyanatoprop-1-ene |
| InChI | InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 |
| InChI Key | ZOJBYZNEUISWFT-UHFFFAOYSA-N |
| MDL Number | MFCD00004822 |
| Molecular Formula | C4H5NS |
| Molecular Weight | 99.1542 |
| RTECS Number | NX8225000 |
| SMILES | C=CCN=C=S |
| UN Number | 1545 |
| UNII | BN34FX42G3 |
| Synonyms | allyl isothiocyanate,
allylsenevol,
ALLYL ISOTHIOCYANATE,
57-06-7,
3-isothiocyanatoprop-1-ene,
MUSTARD OIL,
Redskin,
Oil Of mustard,
Allylsenevol,
Allylsenfoel,
Allyl mustard oil,
Oleum sinapis,
Allylsevenolum,
Senfoel,
Volatile mustard oil,
Allyl isosulfocyanate,
AITC,
Synthetic mustard oil,
2-Propenyl isothiocyanate,
1-Propene, 3-isothiocyanato-,
Allyspol,
Carbospol,
Volatile oil of mustard,
ALLYLISOTHIOCYANATE,
Senf oel,
Oleum sinapis volatile,
Isothiocyanate d'allyle,
3-Isothiocyanato-1-propene,
Allyl sevenolum,
Oils, mustard,
Mustard seed oil,
Isothiocyanic acid allyl ester,
Allyspol 75EC,
Allyl thioisocyanate,
Oil of mustard, artificial,
Allyl isosulphocyanate,
Artificial mustard oil,
Caswell No. 027,
Brassica seed oil,
Isothiocyansaeureallylester,
Allylisothiokyanat [Czech],
Oils, brassica alba,
NCI-C50464,
Senf oel [German],
Oils, brassica nigra,
Mustard oil (VAN),
Mustard oil, volatile,
Allylsenfoel [German],
Mustard essential oils,
Allyl isothiocyanate (natural),
FEMA No. 2034,
Essential oils, mustard,
Isothiocyanic acid, allyl ester,
FEMA Number 2034,
Artificial oil of mustard,
Oils, essential, mustard,
Oil of mustard, expressed,
Oils, glyceridic, mustard,
NSC 5572,
CCRIS 20,
UNII-BN34FX42G3,
Oil of mustard BPC 1949,
Allyl isothiocyanate, non-perfume grade,
FEMA No. 2760,
FEMA No. 2761,
HSDB 617,
Mustard oil, volatile, synthetic,
Mustard, brown (Brassica spp.),
Isothiocyanate d'allyle [French],
Mustard, yellow (Brassica spp.),
Fats and Glyceridic oils, mustard,
EINECS 200-309-2,
EINECS 232-358-0,
MFCD00004822,
UN1545,
8007-40-7,
EPA Pesticide Chemical Code 004901,
Propene, 3-isothiocyanato-,
Allyl isothiocyanate (USP),
BRN 0773748,
3-iso-Thiocyanatoprop-1-ene,
AI3-15283,
BN34FX42G3,
CHEMBL233248,
CHEBI:73224,
ZOJBYZNEUISWFT-UHFFFAOYSA-N,
NCGC00091743-01,
prop-2-enisothiocyanate,
DSSTox_CID_47,
DSSTox_RID_75336,
DSSTox_GSID_20047,
Allylisothiokyanat,
CAS-57-06-7,
Allyl isothiocyanate [USAN],
Mustardseed Oil,
Allyl isothiocyanate, 94%, stabilized with 0.01% alpha-tocopherol,
UNII-3ZT10W4376,
allyl isorhodanide,
Allyl isothiocyanate [USAN:USP],
allyl thiocarbonimide,
AITK,
allyl-iso-thiocyanate,
Mustard Essential oil,
Propenyl isothiocyanate,
3-isothiocyanatopropene,
ol eum sinapis volatile,
Isothiocyanato-1-propene,
AC1L1LIX,
AC1Q2ABE,
Mustard Oil (Synthetic),
AC1Q2A9Q,
Allyl isothiocyanate, 97%,
WLN: SCN2U1,
3-isothiocyanate-prop-1-ene,
3-isothiocyanato-prop-1-ene,
Potassium allyl isothiocyanate,
Allyl isothiocyanate, inhibited,
GTPL2420,
Allyl isothiocyanate, stabilized,
DTXSID3020047,
CTK1G9557,
NSC5572,
HMS3264D06,
Pharmakon1600-01506103,
NSC-5572,
ZINC1687017,
Tox21_111165,
Tox21_202249,
Tox21_302890,
5832AE,
Allyl isothiocyanate, >=95%, FCC,
BBL027483,
BDBM50203072,
NSC760137,
SBB060631,
STL194262,
Allyl isothiocyanate non-perfume grade,
ISOTHIOCYANIC ACID,ALLYL ESTER,
AKOS000119301,
3ZT10W4376,
CCG-213613,
LS-1387,
LS-3207,
MCULE-3404572895,
NSC-760137,
RL04154,
Allyl isothiocyanate, stabilized w/ BHT,
NCGC00091743-02,
NCGC00256536-01,
NCGC00259798-01,
AN-23573,
BP-12926,
Allyl isothiocyanate, purum, >=98% (GC),
DB-022435,
Potassium, (1-isothiocyanato-2-propenyl)-,
TR-019960,
FT-0622004,
FT-0622027,
I0185,
ST51046777,
C19317,
D02818,
Y-9048,
AB01563144_01,
I09-0185,
J-512735,
Allyl isothiocyanate, contains BHT as stabilizer, 95%,
Allyl isothiocyanate, stabilized [UN1545] [Poison],
Allyl isothiocyanate, stabilized [UN1545] [Poison],
InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H,
F9995-1653,
Allyl isothiocyanate, PESTANAL(R), analytical standard, stabilized,
1058737-73-7,
3-isothiocyanatopropene, 2-propenyl isothiocyanate, mustard oil, allyl isorhodanide, allyl mustard oil, synthetic mustard oil, allylsenevol, redskin, volatile oil of mustard,
Wasaouro EXT,
allylisothiocyanat-,
isotiocianato de alilo,
3-Isothiocyanatopropen,
C4H5NS,
2-isotiocianato propenilo,
3-isotiocianato-1-propeno,
3-Isothiocyanato-1-propen,
D0BQ8Y,
1-propeno, 3-isotiocianato-,
C4-H5-N-S,
CID5971,
Allyl isothiocyanate; (Mustard oil),
AR-1L3042,
NA1545,
Isothiocyanic acid allyl ester (6CI8CI),
Allyl isothiocyanate, 99% - 100G 100g,
4-04-00-01081 (Beilstein Handbook Reference),
Mustard and Oil of Mustard (Brown and Yellow),
C004471,
C027793,
AIT,
|
| Complexity | 81.5 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 99.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 99.151g/mol |
| Monoisotopic Mass | 99.014g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 44.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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