3-Cyano-2-fluorobenzoic Acid - CAS 219519-77-4
Catalog: |
BB017219 |
Product Name: |
3-Cyano-2-fluorobenzoic Acid |
CAS: |
219519-77-4 |
Synonyms: |
3-cyano-2-fluorobenzoic acid; 3-cyano-2-fluorobenzoic acid |
IUPAC Name: | 3-cyano-2-fluorobenzoic acid |
Description: | 3-Cyano-2-fluorobenzoic Acid (CAS# 219519-77-4 ) is a useful research chemical. |
Molecular Weight: | 165.12 |
Molecular Formula: | C8H4FNO2 |
Canonical SMILES: | C1=CC(=C(C(=C1)C(=O)O)F)C#N |
InChI: | InChI=1S/C8H4FNO2/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3H,(H,11,12) |
InChI Key: | MTYFJFMXUMMQDL-UHFFFAOYSA-N |
Boiling Point: | 313.532 ℃ at 760 mmHg |
Density: | 1.425 g/cm3 |
LogP: | 1.39558 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021032687-A1 | Antimalarial hexahydropyrimidine analogues | 20190819 |
WO-2021007477-A1 | Indazoles and azaindazoles as lrrk2 inhibitors | 20190711 |
CN-108530348-A | A kind of drug and preparation method thereof for treating Chronic Obstructive Pulmonary Disease | 20180408 |
AU-2018360577-A1 | Bridged bicyclic compounds as farnesoid X receptor modulators | 20171101 |
CA-3079833-A1 | Bridged bicyclic compounds as farnesoid x receptor modulators | 20171101 |
Complexity: | 233 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 165.02260653 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 165.02260653 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 61.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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