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Benzyl isothiocyanate

CAT: 1568-C10430Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C10430Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
622-78-6
Synonyms
Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester
SKU
C10430-25mg
Target
Antibiotics
Applications
Microbiology
Smiles
C1=CC=C (C=C1) CN=C=S
Molecular Formula
C8H7NS
Additionnal Information
Benzyl isothiocyanate (BITC, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester) is an isothiocyanate originally found in cruciferous vegetables that exhibits immunomodulatory, anti-parasitic, antibiotic, antioxidative, anti-atherosclerotic, anti-angiogenic, anti-metastatic, anticancer chemotherapeutic, and chemopreventive activities.
Storage Conditions
2 years -20°C liquid

Chemical Information

Benzyl Isothiocyanate

Benzyl isothiocyanate is a member of benzenes and an isothiocyanate. It has a role as an antibacterial drug.

CAS Number622-78-6
PubChem CID2346
IUPAC Nameisothiocyanatomethylbenzene
Molecular FormulaC8H7NS
Molecular Weight149.21
XLogP3.2
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity132
SMILES
C1=CC=C(C=C1)CN=C=S
InChI
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
MDKCFLQDBWCQCV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzyl Isothiocyanate
CAS: 622-78-6
CID: 2346
Formula: C8H7NS
MW: 149.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight149.21
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass149.02992040
Monoisotopic Mass149.02992040
Topological Polar Surface Area44.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity132
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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A17418-200Benzyl isothiocyanate 200mg
A17418-100Benzyl isothiocyanate 100mg
HY-77813R-01Benzyl isothiocyanate (Standard)
B07940-01Benzyl isothiocyanate 97%
A17418-10mM-DBenzyl isothiocyanate 10mM * 1mL in DMSO
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