3,4-Dimethylphenylphosphonic acid

CAT: 0127-OR25784Size: 1 EachDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR25784Size:1 Each

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

53104-47-5

MDL Number

MFCD00087296

Smiles

Cc1ccc (cc1C) P (=O) (O) O

Chemical Information

(3,4-Dimethylphenyl)phosphonic acid

See also: 3,4-Xylylphosphonic acid (annotation moved to).

CAS Number	53104-47-5
PubChem CID	291825
IUPAC Name	(3,4-dimethylphenyl)phosphonic acid
Molecular Formula	C8H11O3P
Molecular Weight	186.14
XLogP	1.2
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	198

SMILES

CC1=C(C=C(C=C1)P(=O)(O)O)C

InChI

InChI=1S/C8H11O3P/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)

InChIKey

URNJCFQYNKGNLX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 53104-47-5

CID: 291825

Formula: C8H11O3P

MW: 186.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	186.14
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	186.04458121
Monoisotopic Mass	186.04458121
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	198
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
PC48457	3,3,4,4,4-Pentafluorobutanoic acid
OR1072107-01	3,4-Dimethylbenzenesulfonic acid
BUP12317-01	3,4-Dicaffeoylquinic acid
PC0760-01	3,4-Difluorobenzeneboronic acid
BUP14468-01	3,4-Dihydroxymandelic acid
OR361095-01	3,4-Dibromophenylboronic acid
OR24119-01	3,4-Dimethylbenzoic acid
OR10462-01	3,4-Dimethylbenzeneboronic acid
OR0327-01	3,4-Diacetamidobenzoic acid
OR1071102-01	3,4-Dimethylpentanoic acid

Catalog	Name
B03620	3,3',4,4'-Benzophenonetetracarboxylic acid
PRB93983-01	3,3,4,4-Tetrafluorobutanoic acid
22803-05-0	3,3',4,4'-Biphenyltetracarboxylic acid
ZJB00773-01	3,4,4-Trimethylhexanoic acid
ADA17771-01	3,4,4-Trimethylpentanoic acid
TRC-B692246-10MG	Butyric-3,3,4,4,4-d5 Acid
GTR19269058	3,3',4-Trimethoxylellagic acid
MBS6102289-01	4-Mercaptophenylpropionic Acid (3-(4-Mercaptophenyl)propionic Acid)
M2952-64A	4-Mercaptophenylpropionic Acid (3- (4-Mercaptophenyl) propionic Acid)
ZFD43038-01	4,4-Difluoro-3,3-dimethylpentanoic acid