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4-Mercaptobenzoic Acid, Technical Grade

CAT: 0572-TRC-M252500-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M252500-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1074-36-8
Hazard Statement
Causes skin irritation; UN number: UN3335; Packing Group: III
Smiles
OC(=O)c1ccc(S)cc1
Molecular Formula
C7 H6 O2 S
Molecular Weight
154.19
InChI
InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
Additionnal Information
IUPAC name: 4-sulfanylbenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Mercaptobenzoic acid

substrate for 4-hydroxybenzoate hydroxylase

CAS Number1074-36-8
PubChem CID95738
IUPAC Name4-sulfanylbenzoic acid
Molecular FormulaC7H6O2S
Molecular Weight154.19
XLogP2.3
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity128
SMILES
C1=CC(=CC=C1C(=O)O)S
InChI
InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
InChIKey
LMJXSOYPAOSIPZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Mercaptobenzoic acid
CAS: 1074-36-8
CID: 95738
Formula: C7H6O2S
MW: 154.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.19
XLogP32.3
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
Complexity128
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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