(4-Carboxyphenyl) acetone

CAT: 0926-FC66434-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-FC66434-01Size:100 mg

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CAS Number

15482-54-9

Synonyms

4- (2-Oxopropyl) benzoic acid

MDL Number

MFCD00238553

Smiles

CC (=O) CC1=CC=C (C=C1) C (=O) O

Molecular Formula

C10H10O3

Molecular Weight

178.18 g/mol

Controlled

Chemical Information

4-(2-Oxopropyl)benzoic acid

CAS Number	15482-54-9
PubChem CID	576244
IUPAC Name	4-(2-oxopropyl)benzoic acid
Molecular Formula	C10H10O3
Molecular Weight	178.18
XLogP	1.4
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)CC1=CC=C(C=C1)C(=O)O

InChI

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

InChIKey

FLZUYXUBDVKWPO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15482-54-9

CID: 576244

Formula: C10H10O3

MW: 178.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.18
XLogP3	1.4
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

Catalog	Name
CAA13162	4-Carboxyphenyl isothiocyanate
FC76705	4- (4'-Carboxyphenyl) piperidine
GIA55948-01	4- (4-Carboxyphenyl) -3-thiosemicarbazide
KAA25684	Tetrakis (4-carboxyphenyl) silane
FAA38382	N- (4-Carboxyphenyl) phthalimide
IXC95937	Bis (4-carboxyphenyl) (4-trifluoromethylphenyl) phosphine
FB172538-01	Bis (4-trifluoromethylphenyl) (4-carboxyphenyl) phosphine
FF23471-01	(4-Fluorophenyl) acetone
FP36055-01	(4-Pyridyl) acetone
FB68051-01	(4-Bromophenyl) acetone

Catalog	Name
OR0345	4-Chlorobenzenesulphonyl acetone
sc-261969A	(4-Fluorophenylthio) acetone
sc-238855	(4-Fluorophenyl) acetone
431902-01	(4-Chlorophenylsulfonyl) acetone
sc-232615	(4-Chlorophenylthio) acetone
TRC-P991845-1G	(4-Pyridyl)acetone
GTR19255094-01	(4-Pyridyl) acetone
PQ0060-01	4-Pyridyl Acetone
sc-232021	(3,4-Dimethoxyphenyl) acetone
sc-280415	4-Benzyloxyindole-3-acetone