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4-(1-Hydroxy-1-methylethyl)benzoic Acid

CAT: 0572-TRC-H972675-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H972675-25MGSize:25 mg
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CAS Number
3609-50-5
Synonyms
4-(2-Hydroxypropan-2-yl)benzoic Acid; NSC 16263;
Hazard Statement
No Data Available
Smiles
CC(C)(O)c1ccc(cc1)C(=O)O
Molecular Formula
C10H12O3
Molecular Weight
180.2
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-(2-Hydroxypropan-2-yl)benzoic acid

4-(2-hydroxypropan-2-yl)benzoic acid has been reported in Eupatorium fortunei with data available.

CAS Number3609-50-5
PubChem CID226122
IUPAC Name4-(2-hydroxypropan-2-yl)benzoic acid
Molecular FormulaC10H12O3
Molecular Weight180.20
XLogP1.9
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity190
SMILES
CC(C)(C1=CC=C(C=C1)C(=O)O)O
InChI
InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)
InChIKey
SLFZJKUFAVHARP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-Hydroxypropan-2-yl)benzoic acid
CAS: 3609-50-5
CID: 226122
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.20
XLogP31.9
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
Complexity190
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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CatalogName
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sc-495374Rac-[1- (1α,3α,4β) ]-3-Hydroxy-4- (1-hydroxy-1-methylethyl) -cyclohexanecarboxylic Acid
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