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5-Hydroxy-2- (propan-2-yl) benzoic acid

CAT: 0926-MIA79194-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-MIA79194-01Size:50 mg
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CAS Number
212791-94-1
MDL Number
MFCD16997179
Smiles
CC (C) C1=C (C=C (C=C1) O) C (=O) O
Molecular Formula
C10H12O3
Molecular Weight
180.2 g/mol
Controlled
No

Chemical Information

5-Hydroxy-2-(propan-2-yl)benzoic acid
CAS Number212791-94-1
PubChem CID21506388
IUPAC Name5-hydroxy-2-propan-2-ylbenzoic acid
Molecular FormulaC10H12O3
Molecular Weight180.20
XLogP2.2
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity189
SMILES
CC(C)C1=C(C=C(C=C1)O)C(=O)O
InChI
InChI=1S/C10H12O3/c1-6(2)8-4-3-7(11)5-9(8)10(12)13/h3-6,11H,1-2H3,(H,12,13)
InChIKey
WZMVPZNNDVNDTK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxy-2-(propan-2-yl)benzoic acid
CAS: 212791-94-1
CID: 21506388
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.20
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass180.078644241
Monoisotopic Mass180.078644241
Topological Polar Surface Area57.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity189
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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