Methyl 2-Isothiocyanatobenzoate

CAT: 0926-RAA02482Size: 50 gDry Ice: NoHazardous: No

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CAT#:0926-RAA02482Size:50 g

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CAS Number

16024-82-1

MDL Number

MFCD00041062

Smiles

[NH4+].N.[Cl-].[Cl-].[Cl-].[Pt+2]

Molecular Formula

C9H7NO2S

Molecular Weight

193.22 g/mol

Controlled

Chemical Information

Benzoic acid, 2-isothiocyanato-, methyl ester

structure in first source

CAS Number	16024-82-1
PubChem CID	85243
IUPAC Name	methyl 2-isothiocyanatobenzoate
Molecular Formula	C9H7NO2S
Molecular Weight	193.22
XLogP	3.2
Topological Polar Surface Area	70.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	236

SMILES

COC(=O)C1=CC=CC=C1N=C=S

InChI

InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3

InChIKey

UNXVHBOJSCWVCD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16024-82-1

CID: 85243

Formula: C9H7NO2S

MW: 193.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	193.22
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	193.01974964
Monoisotopic Mass	193.01974964
Topological Polar Surface Area	70.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	236
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

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