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2-Thiobenzoic acid

CAT: 0127-OR3344Size: 500 gDry Ice: NoHazardous: No
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CAT#:0127-OR3344Size:500 g
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CAS Number
147-93-3
Synonyms
2-Mercaptobenzoic acid, Thiosalicylic acid, 2-Sulphanylbenzoic acid
MDL Number
MFCD00004836
Purity
98%
Smiles
OC(=O)c1ccccc1S

Chemical Information

2-Mercaptobenzoic Acid

Thiosalicylic acid is a sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has a role as a non-narcotic analgesic and an antipyretic. It is a conjugate acid of a thiosalicylate(1-).

CAS Number147-93-3
PubChem CID5443
IUPAC Name2-sulfanylbenzoic acid
Molecular FormulaC7H6O2S
Molecular Weight154.19
XLogP2.4
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity136
SMILES
C1=CC=C(C(=C1)C(=O)O)S
InChI
InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
InChIKey
NBOMNTLFRHMDEZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Mercaptobenzoic Acid
CAS: 147-93-3
CID: 5443
Formula: C7H6O2S
MW: 154.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.19
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass154.00885060
Monoisotopic Mass154.00885060
Topological Polar Surface Area38.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity136
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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Alternative Products

CatalogName
sc-251232Thiobenzoic acid
T10240-01Thiobenzoic acid 93%
TRC-B189000-10GThiobenzoic Acid (94%)(Benzenecarbothioic Acid)
sc-2091102-Bromo-4- (ethoxycarbonylthio) -4-thiobenzoic Acid
TRC-B684230-50MG2-Bromo-4-(ethoxycarbonylthio)-4-thiobenzoic Acid
F2950-40Trans, trans Farnesylthiosalicylic Acid (FTS, (3,7,11-Trimethyldodeca-2,6,10-trienyl) -2-thiobenzoic Acid)
MBS6107606-01trans, trans Farnesylthiosalicylic Acid (FTS, (3,7,11-Trimethyldodeca-2,6,10-trienyl)-2-thiobenzoic Acid)
D3727-702,2-Diphenylpentanoic Acid (2,2-Diphenylvaleric Acid)
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