Methyl 3-Cyano-4-fluorobenzoate - CAS 676602-31-6
Catalog: |
BB033366 |
Product Name: |
Methyl 3-Cyano-4-fluorobenzoate |
CAS: |
676602-31-6 |
Synonyms: |
3-cyano-4-fluorobenzoic acid methyl ester; methyl 3-cyano-4-fluorobenzoate |
IUPAC Name: | methyl 3-cyano-4-fluorobenzoate |
Description: | Methyl 3-Cyano-4-fluorobenzoate (CAS# 676602-31-6) is a useful research chemical. |
Molecular Weight: | 179.15 |
Molecular Formula: | C9H6FNO2 |
Canonical SMILES: | COC(=O)C1=CC(=C(C=C1)F)C#N |
InChI: | InChI=1S/C9H6FNO2/c1-13-9(12)6-2-3-8(10)7(4-6)5-11/h2-4H,1H3 |
InChI Key: | UCOJKDQJOVWXRE-UHFFFAOYSA-N |
Boiling Point: | 267.5 ℃ at 760 mmHg |
Density: | 1.27 g/cm3 |
MDL: | MFCD06203915 |
LogP: | 1.48398 |
Publication Number | Title | Priority Date |
US-2021292301-A1 | Heteroaromatic carboxamide derivatives as plasma kallikrein inhibitors | 20200213 |
WO-2021160718-A1 | Heteroaromatic carboxamide derivatives as plasma kallikrein inhibitors | 20200213 |
WO-2021127166-A1 | Inhibitors of enl/af9 yeats | 20191217 |
US-2020407327-A1 | Tead inhibitors and uses thereof | 20190531 |
WO-2020243415-A2 | Tead inhibitors and uses thereof | 20190531 |
Complexity: | 245 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 179.0382566 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 179.0382566 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 50.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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