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2-Thien-2-ylbenzoic Acid

CAT: 0572-TRC-T344113-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-T344113-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6072-49-7
Synonyms
2-(2-Thienyl)benzoic acid (ACI); Benzoic acid, o-2-thienyl- (7CI, 8CI); 2-(Thien-2-yl)benzoic acid; 2-(Thiophen-2-yl)benzoic acid
Hazard Statement
No Data Available
Smiles
O=C(C1=C(C2=CC=CS2)C=CC=C1)O
Molecular Formula
C11H8O2S
Molecular Weight
204.25
InChI
InChI=1S/C11H8O2S/c12-11(13)9-5-2-1-4-8(9)10-6-3-7-14-10/h1-7H,(H,12,13)
Additionnal Information
IUPAC name: 2-(thiophen-2-yl)benzoic acid
Shipping Conditions
Room Temperature

Chemical Information

2-(Thiophen-2-yl)benzoic acid
CAS Number6072-49-7
PubChem CID5105623
IUPAC Name2-thiophen-2-ylbenzoic acid
Molecular FormulaC11H8O2S
Molecular Weight204.25
XLogP2.8
Topological Polar Surface Area65.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity217
SMILES
C1=CC=C(C(=C1)C2=CC=CS2)C(=O)O
InChI
InChI=1S/C11H8O2S/c12-11(13)9-5-2-1-4-8(9)10-6-3-7-14-10/h1-7H,(H,12,13)
InChIKey
GDSOQCSYONDNAJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Thiophen-2-yl)benzoic acid
CAS: 6072-49-7
CID: 5105623
Formula: C11H8O2S
MW: 204.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.25
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass204.02450067
Monoisotopic Mass204.02450067
Topological Polar Surface Area65.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity217
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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