3-Cyano-4-fluorobenzoic Acid - CAS 171050-06-9
Catalog: |
BB012706 |
Product Name: |
3-Cyano-4-fluorobenzoic Acid |
CAS: |
171050-06-9 |
Synonyms: |
3-cyano-4-fluorobenzoic acid; 3-cyano-4-fluorobenzoic acid |
IUPAC Name: | 3-cyano-4-fluorobenzoic acid |
Description: | 3-Cyano-4-fluorobenzoic Acid (CAS# 171050-06-9) is a useful research chemical. |
Molecular Weight: | 165.12 |
Molecular Formula: | C8H4FNO2 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)C#N)F |
InChI: | InChI=1S/C8H4FNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,(H,11,12) |
InChI Key: | JMHGATOBRPWPBZ-UHFFFAOYSA-N |
Boiling Point: | 322.4 °C at 760 mmHg |
Density: | 1.42 g/cm3 |
LogP: | 1.39558 |
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 |
WO-2021133896-A1 | Transcriptional enhanced associate doman (tead) transcription factor inhibitors and uses thereof | 20191224 |
WO-2021046183-A1 | Methods of treating epilepsy using the same | 20190905 |
WO-2021032687-A1 | Antimalarial hexahydropyrimidine analogues | 20190819 |
CN-111269233-A | Preparation and application of imidazo aromatic ring compounds | 20181205 |
WO-2020114465-A1 | Preparation and application of heteroaromatic iminazole compound | 20181205 |
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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