2,6-Difluorobenzoic acid - CAS 385-00-2
Catalog: |
BB023692 |
Product Name: |
2,6-Difluorobenzoic acid |
CAS: |
385-00-2 |
Synonyms: |
2,6-difluorobenzoic acid |
IUPAC Name: | 2,6-difluorobenzoic acid |
Description: | 2,6-Difluorobenzoic acid (CAS# 385-00-2) is a fluorinated benzoic acid (FBA) that can be used as a chemical water tracer in oil field applications. |
Molecular Weight: | 158.10 |
Molecular Formula: | C7H4F2O2 |
Canonical SMILES: | C1=CC(=C(C(=C1)F)C(=O)O)F |
InChI: | InChI=1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11) |
InChI Key: | ONOTYLMNTZNAQZ-UHFFFAOYSA-N |
Boiling Point: | 231 ℃ at 760 mmHg |
Melting Point: | 156-160 ℃ |
Purity: | 95 % |
Density: | 1.432 g/cm3 |
Appearance: | White to light yellow crystal powder |
Storage: | 0-6 ℃ |
MDL: | MFCD00002411 |
LogP: | 1.66300 |
Vapor Pressure: | 0.02 [mmHg] |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
21135952 | 20110121 | Tuning of the ionization potential of paddlewheel diruthenium(II, II) complexes with fluorine atoms on the benzoate ligands | Dalton transactions (Cambridge, England : 2003) |
21589486 | 20101117 | N-(4-Cyano-phen-yl)-2,6-difluoro-benzamide | Acta crystallographica. Section E, Structure reports online |
21588400 | 20100724 | 2,6-Difluoro-benzoic acid | Acta crystallographica. Section E, Structure reports online |
21578834 | 20091118 | 5-(2,6-Difluoro-phen-yl)-1,3,4-thia-diazol-2-amine | Acta crystallographica. Section E, Structure reports online |
15631506 | 20050112 | Synthesis and insecticidal evaluation of propesticides of benzoylphenylureas | Journal of agricultural and food chemistry |
Complexity: | 151 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 158.01793569 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 158.01793569 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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