4- (Dimethylphosphoryl) benzoic acid

CAT: 0127-OR1038263-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1038263-01Size:100 mg

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CAS Number

53888-91-8

MDL Number

MFCD00465310

Purity

95%

Smiles

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

Chemical Information

4-(Dimethylphosphoryl)benzoic acid

CAS Number	53888-91-8
PubChem CID	4373654
IUPAC Name	4-dimethylphosphorylbenzoic acid
Molecular Formula	C9H11O3P
Molecular Weight	198.16
XLogP	1.2
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	235

SMILES

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

InChI

InChI=1S/C9H11O3P/c1-13(2,12)8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3,(H,10,11)

InChIKey

GCTILNTUUBVYEF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 53888-91-8

CID: 4373654

Formula: C9H11O3P

MW: 198.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	198.16
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	198.04458121
Monoisotopic Mass	198.04458121
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	235
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
OR89182-01	2- (Dimethylphosphoryl) benzoic acid
OR1052862-01	4- (Dimethylphosphoryl) picolinic acid
OR1051114-01	4- (Dimethylphosphoryl) thiophene-2-carboxylic acid
OR89172-01	6- (Dimethylphosphoryl) nicotinic acid
OR1040848-01	4- (Dimethylphosphoryl) picolinonitrile
OR1048378-01	4- (Dimethylphosphoryl) benzonitrile
OR1051404	5- (Dimethylphosphoryl) nicotinic acid
OR1051633	2- (Dimethylphosphoryl) isonicotinic acid
OR1044937-01	4- (Hydroxyamino) benzoic acid
OR1044548-01	4- (Cyclohexylamino) benzoic acid

Catalog	Name
DCA88892-01	3- (Dimethylphosphoryl) benzoic acid
DCA88891-01	4- (Dimethylphosphoryl) benzoic acid
UTD67993-01	3-Amino-5- (dimethylphosphoryl) benzoic acid hydrochloride
NCA26598-01	3- (Dimethylphosphoryl) propanoic acid
RDA15417-01	2- (Dimethylphosphoryl) -2-hydroxyacetic acid
BFC93277	[4- (Dimethylphosphoryl) phenyl]boronic acid
LUD98411-01	5- (Dimethylphosphoryl) furan-2-carboxylic acid
DQD63898-01	3- (Dimethylphosphoryl) benzene-1-sulfonic acid
SM9072-25mg	Benzoic acid
KAA31108-01	(Dimethylphosphoryl) benzene