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| CAS Number | 622-78-6 |
| Catalog Number | AG0034ID(AGN-PC-0WACKB) |
| Chemical Name | Benzyl isothiocyanate |
| EC Number | 210-753-9 |
| FEMA Number | 4428 |
| IUPAC Name | isothiocyanatomethylbenzene |
| InChI | InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 |
| InChI Key | MDKCFLQDBWCQCV-UHFFFAOYSA-N |
| MDL Number | MFCD00004819 |
| Molecular Formula | C8H7NS |
| Molecular Weight | 149.2129 |
| SMILES | S=C=NCC1=CC=CC=C1 |
| UNII | 871J6YOR8Q |
| Synonyms | benzyl isothiocyanate,
benzylisothiocyanate,
phenylmethyl isothiocyanate,
PMITC cpd,
benzyl isothiocyanate,
622-78-6,
(Isothiocyanatomethyl)benzene,
Benzyl mustard oil,
Benzylisothiocyanate,
Benzylsenfoel,
Tromacaps,
Tromalyt,
Urogran,
Benzyl-isothiocyanate,
Isothiocyanic acid, benzyl ester,
Benzene, (isothiocyanatomethyl)-,
isothiocyanatomethylbenzene,
Isothiocyanic Acid Benzyl Ester,
Benzylsenfoel [German],
AB 2 (VAN),
alpha-isothiocyanatotoluene,
Isothiocyanotaomethylbenzene,
isothiocyanatomethyl-benzene,
UNII-871J6YOR8Q,
MFCD00004819,
NSC 118976,
Toluene, alpha-isothiocyanato-,
BITC,
CCRIS 3145,
EINECS 210-753-9,
Benzyl isothiocyanate, 98%,
BRN 0386135,
(isothiocyanatomethyl)-benzene,
CHEMBL55285,
AI3-02736,
871J6YOR8Q,
AB 2,
CHEBI:17484,
Toluene, .alpha.-isothiocyanato-,
MDKCFLQDBWCQCV-UHFFFAOYSA-N,
NSC118976,
Benzylsenfoel (german),
phenylmethanisothiocyanate,
PMITC cpd,
a-isothiocyanatotoluene,
SR-05000002381,
phenylmethyl isothiocyanate,
Tromocaps,
Benzyl isothio cyanate,
PubChem14549,
Spectrum_001820,
SpecPlus_000684,
Tromalyt active substance,
AC1Q7EYE,
DSSTox_CID_155,
Spectrum2_000852,
Spectrum3_000793,
Spectrum4_001059,
Spectrum5_001837,
WLN: SCN1R,
ACMC-209n1k,
NCIMech_000859,
AC1L1DH3,
AC1Q7EX9,
alpha-Isothiocyanato-Toluene,
isothiocyanato-methyl-benzene,
DSSTox_RID_75407,
DSSTox_GSID_20155,
SCHEMBL44145,
BSPBio_002526,
KBioGR_001358,
KBioSS_002323,
4-12-00-02276 (Beilstein Handbook Reference),
KSC250O3D,
Benzene, isothiocyanatomethyl-,
DivK1c_006780,
SPECTRUM1503006,
SPBio_000863,
(Isothiocyanatomethyl)benzene #,
1-(isothiocyanatomethyl)benzene,
BITC, 17,
Toluene, alpha -isothiocyanato-,
DTXSID0020155,
CTK1F0731,
FEMA 4428,
KBio1_001724,
KBio2_002321,
KBio2_004889,
KBio2_007457,
KBio3_001746,
KS-00001PQO,
TIMTEC-BB SBB002731,
AKOS JY2090023,
Benzyl isothiocyanate, 98%, FG,
OTAVA-BB 1055640,
HMS1921P18,
Pharmakon1600-01503006,
(Isothiocyanatomethyl)benzene, 9CI,
KS-00000V2U,
ZERO/008132,
ZINC1529592,
AKOS BBS-00004442,
Tox21_201191,
ANW-34134,
BBL013129,
BDBM50240520,
CCG-35868,
NSC758206,
SBB002731,
STK399787,
AKOS000212138,
AS04379,
LS-7216,
LS11773,
MCULE-5989558191,
NSC-118976,
NSC-758206,
RTR-033289,
SDCCGMLS-0066697.P001,
QTL1_000013,
NCGC00094982-01,
NCGC00094982-02,
NCGC00094982-03,
NCGC00094982-04,
NCGC00258743-01,
Benzyl isothiocyanate, analytical standard,
BP-12924,
CAS-622-78-6,
CJ-23924,
NCI60_000455,
PS-10308,
SC-13625,
SBI-0052749.P002,
DB-022613,
TL8004089,
TR-033289,
FT-0622167,
I0224,
ST50214559,
C03098,
AB00053249_03,
I09-2433,
J-650076,
SR-05000002381-1,
SR-05000002381-2,
F0001-1663,
58019-05-9,
Benzoylthiocarbimide,
Isothiocyanatomethyl)benzene,
Isothiocyanic Acid Benzoyl Ester,
C8-H7-N-S,
CID2346,
AR-1H6693,
NSC118796,
Benzyl isothiocyanate, 98% - 100G 100g,
R2001,
C031403,
6328-37-6,
|
| Complexity | 132 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 149.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 149.211g/mol |
| Monoisotopic Mass | 149.03g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 44.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
| Symbol: | |
| Hazard Class | 9 |
| Hazard statements | H314-H317-H318-H331-H351-H302+H312+H332-H315-H319-H334-H335-H302-H312-H332 |
| Packing Group | Ⅲ |
| Precautionary statements | P261-P280-P305+P351+P338-P342+P311-P260h-P284-P303+P361+P353-P405-P501a |
| UN Code | UN 3334 |
| Chemical Name: | Batch Number: | |
| Chemical Structure: | CAS Registry No: | |
| Product ID: | ||
| Manufacture Date: | ||
| Storage Temperature: | ||
| Formula: | ||
| Molecular Weight: | ||
| Quantity: |
| Test: | Result: |

