4-Acetylphenylacetic acid

CAT: 0926-HAA39852-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-HAA39852-01Size:250 mg

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CAS Number

7398-52-9

MDL Number

MFCD00021760

Smiles

CC (=O) C1=CC=C (C=C1) CC (=O) O

Molecular Formula

C10H10O3

Molecular Weight

178.18 g/mol

Controlled

Chemical Information

2-(4-Acetylphenyl)acetic acid

CAS Number	7398-52-9
PubChem CID	11469398
IUPAC Name	2-(4-acetylphenyl)acetic acid
Molecular Formula	C10H10O3
Molecular Weight	178.18
XLogP	1.3
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	202

SMILES

CC(=O)C1=CC=C(C=C1)CC(=O)O

InChI

InChI=1S/C10H10O3/c1-7(11)9-4-2-8(3-5-9)6-10(12)13/h2-5H,6H2,1H3,(H,12,13)

InChIKey

DQGDHZGCMKDNRW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 7398-52-9

CID: 11469398

Formula: C10H10O3

MW: 178.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.18
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	178.062994177
Monoisotopic Mass	178.062994177
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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