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Fluralaner intermediate

CAT: 0804-HY-W076700-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W076700-01Size:1 g
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Description
Fluralaner intermediate (4-Acetyl-2-methylbenzoic acid) is a drug intermediate for synthesis of various active compounds.
CAS Number
55860-35-0
Product Name Alternative
4-Acetyl-2-methylbenzoic acid
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.97
Smiles
O=C(O)C1=CC=C(C(C)=O)C=C1C
Molecular Formula
C10H10O3
Molecular Weight
178.19
Precautions
H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

4-Acetyl-2-methylbenzoic acid
CAS Number55860-35-0
PubChem CID53435554
IUPAC Name4-acetyl-2-methylbenzoic acid
Molecular FormulaC10H10O3
Molecular Weight178.18
XLogP1.5
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity222
SMILES
CC1=C(C=CC(=C1)C(=O)C)C(=O)O
InChI
InChI=1S/C10H10O3/c1-6-5-8(7(2)11)3-4-9(6)10(12)13/h3-5H,1-2H3,(H,12,13)
InChIKey
QGXDUDDPMXVLOO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Acetyl-2-methylbenzoic acid
CAS: 55860-35-0
CID: 53435554
Formula: C10H10O3
MW: 178.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.18
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass178.062994177
Monoisotopic Mass178.062994177
Topological Polar Surface Area54.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity222
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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