3-Acetylphenoxyacetic acid

CAT: 0127-OR8004-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR8004-01Size:250 mg

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CAS Number

1878-80-4

MDL Number

MFCD02180947

Purity

95%

Smiles

CC (=O) c1cccc (OCC (=O) O) c1

Chemical Information

(3-Acetylphenoxy)acetic Acid

CAS Number	1878-80-4
PubChem CID	241887
IUPAC Name	2-(3-acetylphenoxy)acetic acid
Molecular Formula	C10H10O4
Molecular Weight	194.18
XLogP	1
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	224

SMILES

CC(=O)C1=CC(=CC=C1)OCC(=O)O

InChI

InChI=1S/C10H10O4/c1-7(11)8-3-2-4-9(5-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)

InChIKey

VDZJGFDUSYCVJA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1878-80-4

CID: 241887

Formula: C10H10O4

MW: 194.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	194.18
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	194.05790880
Monoisotopic Mass	194.05790880
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	224
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

Catalog	Name
PC110739-01	3,3-Difluorobutanoic acid
PC102128-01	3,3-Difluoropropanoic acid
OR1010761-01	3,3-Dithiodipropionic Acid
OR90205-01	3,3-Diethoxypropanoic acid
PC400716-01	3,3-Difluorocyclobutanecarboxylic acid
OR1010742	3,3’-Iminodipropionic Acid
OR315224-01	3,3-Dimethylglutaric acid
OR1049098-01	3,3-Dibromoacrylic acid
BUP18225	3,3-Dimethylglutaric acid
OR83892-01	3,3-Dimethoxypropanoic acid

Catalog	Name
BAA87881-01	4-Acetylphenoxyacetic acid
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FD33699-01	3,3-Dimethylglutaric acid
ZIB66920-01	3,3-Difluorocyclohexanecarboxylic Acid
ZFA68086-01	3,3-Dicyclopropylpropanoic acid
KAC89705	3,3-difluorocyclopentanecarboxylic acid
QDA80883-01	3,3-Dimethylhexanoic acid
HY-W010611-01	3,3-Dimethylacrylic acid
426784-01	3,3-Dimethylbutyric Acid
HY-133653-01	3,3-Dibromopropenoic acid