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1583-58-0 | Benzoic acid, 2,4-difluoro-
CAS No: 1583-58-0 Catalog No: AG001Q3T MDL No:MFCD00011670
Product Description
Catalog Number:
AG001Q3T
Chemical Name:
Benzoic acid, 2,4-difluoro-
CAS Number:
1583-58-0
Molecular Formula:
C7H4F2O2
Molecular Weight:
158.1023
MDL Number:
MFCD00011670
IUPAC Name:
2,4-difluorobenzoic acid
InChI:
InChI=1S/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChI Key:
NJYBIFYEWYWYAN-UHFFFAOYSA-N
SMILES:
Fc1ccc(c(c1)F)C(=O)O
EC Number:
216-430-9
NSC Number:
10312
Properties
Complexity:
161
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.018g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
158.104g/mol
Monoisotopic Mass:
158.018g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Structural and spectroscopic characterization of 2,3-difluorobenzoic acid and 2,4-difluorobenzoic acid with experimental techniques and quantum chemical calculations. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20110901 |
| 2-(4-Chloro-phen-yl)-2-oxoethyl 2,4-di-fluoro-benzoate. | Acta crystallographica. Section E, Structure reports online 20110701 |
| Tetra-kis(μ-2,4-difluoro-benzoato)bis-[(2,2'-bipyridine)(2,4-difluoro-benzoato)terbium(III)]. | Acta crystallographica. Section E, Structure reports online 20090201 |
| Tetra-kis(μ-2,4-difluoro-benzoato)bis-[(2,4-difluoro-benzoato)(1,10-phenanthroline)gadolinium(III)]. | Acta crystallographica. Section E, Structure reports online 20080401 |
| Pharmacological evaluation of C-3 modified Betulinic acid derivatives with potent anticancer activity. | Investigational new drugs 20080201 |
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