4-Chloro-3-cyanobenzoic Acid - CAS 117738-76-8
Catalog: |
BB003999 |
Product Name: |
4-Chloro-3-cyanobenzoic Acid |
CAS: |
117738-76-8 |
Synonyms: |
4-chloro-3-cyanobenzoic acid; 4-chloro-3-cyanobenzoic acid |
IUPAC Name: | 4-chloro-3-cyanobenzoic acid |
Description: | 4-Chloro-3-cyanobenzoic Acid can be used as antiviral agents. |
Molecular Weight: | 181.58 |
Molecular Formula: | C8H4ClNO2 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)C#N)Cl |
InChI: | InChI=1S/C8H4ClNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,(H,11,12) |
InChI Key: | FYNLALHBLSJPBQ-UHFFFAOYSA-N |
Storage: | Sealed in dry, Room Temperature |
LogP: | 1.90988 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021032687-A1 | Antimalarial hexahydropyrimidine analogues | 20190819 |
WO-2020243135-A1 | Fused heterocyclic derivatives | 20190528 |
EP-3654975-A1 | Benzothiazole and pyridothiazole compounds as sumo activators | 20170721 |
WO-2019018718-A1 | BENZOTHIAZOLE AND PYRIDOTHIAZOLE COMPOUNDS AS ACTIVATORS OF THE SUMO PROTEIN | 20170721 |
US-2020270240-A1 | Benzothiazole and pyridothiazole compounds as sumo activators | 20170721 |
Complexity: | 233 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.9930561 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.9930561 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 61.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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