Methyl 4-Chloro-2,3-difluorobenzoate - CAS 1214334-98-1
Catalog: |
BB076222 |
Product Name: |
Methyl 4-Chloro-2,3-difluorobenzoate |
CAS: |
1214334-98-1 |
Synonyms: |
Methyl 4-chloro-2,3-difluorobenzoate; Methyl4-chloro-2,3-difluorobenzoate |
IUPAC Name: | methyl 4-chloro-2,3-difluorobenzoate |
Description: | Methyl 4-chloro-2,3-difluorobenzoate (cas# 1214334-98-1) is used in the preparation of biphenyl pyridines as PD-1/PD-L1 inhibitors for treatment of cancer. |
Molecular Weight: | 206.57 |
Molecular Formula: | C8H5ClF2O2 |
Canonical SMILES: | COC(=O)C1=C(C(=C(C=C1)Cl)F)F |
InChI: | InChI=1S/C8H5ClF2O2/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3H,1H3 |
InChI Key: | LVPFZWHSCSDSKZ-UHFFFAOYSA-N |
References: | Aktoudianakis, E., et al. PCT Int. Appl. (2019), WO 2019204609 A1. |
Complexity: | 201 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 205.9946134 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 205.9946134 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 26.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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