Benzylisothiocyanate

CAT: 0127-OR3098Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR3098Size:1 g

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CAS Number

622-78-6

MDL Number

MFCD00004819

Purity

=95%

Smiles

S=C=NCc1ccccc1

Storage Conditions

Store at 2-8°C

Chemical Information

Benzyl Isothiocyanate

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

CAS Number	622-78-6
PubChem CID	2346
IUPAC Name	isothiocyanatomethylbenzene
Molecular Formula	C8H7NS
Molecular Weight	149.21
XLogP	3.2
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	132

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

CAS: 622-78-6

CID: 2346

Formula: C8H7NS

MW: 149.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	149.21
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	149.02992040
Monoisotopic Mass	149.02992040
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	132
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes