3,4-Difluorobenzoic acid - CAS 455-86-7
Catalog: |
BB025935 |
Product Name: |
3,4-Difluorobenzoic acid |
CAS: |
455-86-7 |
Synonyms: |
3,4-difluorobenzoic acid |
IUPAC Name: | 3,4-difluorobenzoic acid |
Description: | 3,4-Difluorobenzoic acid (CAS# 455-86-7) is a useful synthetic intermediate. It is used to synthesize 2-arylbenzimidazole derivatives as melanin-concentrating hormone receptor 1 (MCH-R1) antagonists. |
Molecular Weight: | 158.10 |
Molecular Formula: | C7H4F2O2 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)F)F |
InChI: | InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11) |
InChI Key: | FPENCTDAQQQKNY-UHFFFAOYSA-N |
Boiling Point: | 257 °C at 760 mmHg |
Purity: | 98 % |
Density: | 1.432 g/cm3 |
Appearance: | Powder |
MDL: | MFCD00011672 |
LogP: | 1.66300 |
GHS Hazard Statement: | H302 (85.11%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112979470-A | Methyl rupestonic acid derivative containing benzoyl and preparation method and application thereof | 20210220 |
CN-112479825-A | Synthetic method of compound containing fluorophenol structure | 20201126 |
CN-112979424-A | Synthetic method of compound containing fluorophenol structure | 20201126 |
CN-112358464-A | Preparation method of Barosavir intermediate | 20201102 |
CN-111987355-A | Scandium ion coordination polymer lithium ion battery electrolyte and preparation method thereof | 20200831 |
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) |
19325839 | 20080601 | Prodrugs of fluoro-substituted benzoates of EGC as tumor cellular proteasome inhibitors and apoptosis inducers | International journal of molecular sciences |
Complexity: | 161 |
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 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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