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2- (4-Chlorophenyl) Acetic Acid

CAT: 1299-RG-C081277-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-C081277-01Size:10 mg
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CAS Number
1878-66-6
Synonyms
2- (4-chlorophenyl) acetic acid
Molecular Formula
C8H7ClO2
Molecular Weight
170.59
Target Alternative Name
Azelastine
Product Name Synonym
2- (4-chlorophenyl) acetic acid

Chemical Information

(4-Chlorophenyl)acetic acid

4-chlorophenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate.

CAS Number1878-66-6
PubChem CID15880
IUPAC Name2-(4-chlorophenyl)acetic acid
Molecular FormulaC8H7ClO2
Molecular Weight170.59
XLogP2.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity139
SMILES
C1=CC(=CC=C1CC(=O)O)Cl
InChI
InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
CDPKJZJVTHSESZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Chlorophenyl)acetic acid
CAS: 1878-66-6
CID: 15880
Formula: C8H7ClO2
MW: 170.59
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.59
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass170.0134572
Monoisotopic Mass170.0134572
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity139
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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