Methyl 2-Mercaptobenzoate

CAT: 0024-sc-211826Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-211826Size:5 g

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CAS Number

4892-02-8

Chemical Information

Benzoic acid, 2-mercapto-, methyl ester

CAS Number	4892-02-8
PubChem CID	21009
IUPAC Name	methyl 2-sulfanylbenzoate
Molecular Formula	C8H8O2S
Molecular Weight	168.21
XLogP	1.9
Topological Polar Surface Area	27.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	147

SMILES

COC(=O)C1=CC=CC=C1S

InChI

InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3

InChIKey

BAQGCWNPCFABAY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4892-02-8

CID: 21009

Formula: C8H8O2S

MW: 168.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.21
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	168.02450067
Monoisotopic Mass	168.02450067
Topological Polar Surface Area	27.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	147
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
sc-211847	Methyl 3-Mercaptobenzoate
sc-211847C	Methyl 3-Mercaptobenzoate
sc-211847A	Methyl 3-Mercaptobenzoate
sc-211847B	Methyl 3-Mercaptobenzoate
sc-211862	Methyl 4-Mercaptobenzoate
sc-235016	Ethyl 5-fluoro-2-mercaptobenzoate
sc-269414	Methyl 2-[ (2-phenoxyphenylamino) -methyl]benzoate
sc-228578	Methyl trans-2-methyl-2-pentenoate
sc-263584A	Methyl 3-methyl-2-nitrobenzoate
sc-235734	Methyl 3-methyl-2-furoate

Catalog	Name
TRC-M320710-1G	Methyl 2-Mercaptobenzoate
TRC-M320750-1G	Methyl 4-Mercaptobenzoate
OR76279-01	Methyl 3-mercaptobenzoate
OR86266	Methyl 5-bromo-2-mercaptobenzoate
TRC-M320730-1G	Methyl 3-Mercaptobenzoate, ~85%
OR1047444-01	Methyl 3-iodo-4-mercaptobenzoate
abx186702-01	Methyl 2-methyl-2-phenylpropanoate
418652-01	2-Methyl (E) -2-Methyl-2-pentenoate
EDA34172-01	Methyl 2-cyano-2-methyl-2-phenylacetate
OR1045401-01	Methyl 2-methyl-2- (2-nitrophenyl) propanoate