2-methylphenyl isothiocyanate

CAT: 0127-OR28816-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR28816-01Size:5 g

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CAS Number

614-69-7

MDL Number

MFCD00004802

Purity

98%

Smiles

Cc1ccccc1N=C=S

Chemical Information

2-Methylphenyl isothiocyanate

structure

CAS Number	614-69-7
PubChem CID	69195
IUPAC Name	1-isothiocyanato-2-methylbenzene
Molecular Formula	C8H7NS
Molecular Weight	149.21
XLogP	3.7
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	149

SMILES

CC1=CC=CC=C1N=C=S

InChI

InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3

InChIKey

JYKYYPPZLPVIBY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 614-69-7

CID: 69195

Formula: C8H7NS

MW: 149.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	149.21
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	149.02992040
Monoisotopic Mass	149.02992040
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	149
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

Catalog	Name
OR30196-01	4-Methylphenyl isothiocyanate
OR0564-01	2-Isopropyl-6-methylphenyl isothiocyanate
OR28815	3-Methylphenyl isothiocyanate
OR28910-01	2-Chloro-6-methylphenyl isothiocyanate
OR30253	2-Chloro-4-methylphenyl isothiocyanate
OR28943	2-ethyl-6-methylphenyl isothiocyanate
OR3062	2-Bromo-4-methylphenyl isothiocyanate
OR0354-01	2,4-Dichloro-6-methylphenyl isothiocyanate
OR3064	4-Bromo-3-methylphenyl isothiocyanate
OR1085160-01	2-Naphthyl isothiocyanate

Catalog	Name
sc-259616	2-Bromo-4-methylphenyl isothiocyanate
sc-321749A	2-Fluoro-5-methylphenyl isothiocyanate
sc-507041	2-Isopropyl-6-methylphenyl isothiocyanate
sc-321744A	2-Fluoro-4-methylphenyl isothiocyanate
sc-225451	2-Methoxy-5-methylphenyl isothiocyanate
sc-259808A	2-ethyl-6-methylphenyl isothiocyanate
sc-281280	2-Chloro-4-methylphenyl isothiocyanate
sc-284276	4-Methoxy-2-methylphenyl isothiocyanate
sc-281340	3-Chloro-2-methylphenyl isothiocyanate
sc-267299	4-Bromo-2-methylphenyl isothiocyanate