methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate - CAS 773873-95-3
Catalog: |
BB035921 |
Product Name: |
methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate |
CAS: |
773873-95-3 |
Synonyms: |
2,2-difluoro-1,3-benzodioxole-5-carboxylic acid methyl ester; methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate |
IUPAC Name: | methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate |
Description: | methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate (CAS# 773873-95-3) is a useful research chemical. |
Molecular Weight: | 216.14 |
Molecular Formula: | C9H6F2O4 |
Canonical SMILES: | COC(=O)C1=CC2=C(C=C1)OC(O2)(F)F |
InChI: | InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3 |
InChI Key: | MYEOSTSAKCEVAS-UHFFFAOYSA-N |
MDL: | MFCD06203771 |
LogP: | 1.79470 |
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 |
US-2021107918-A1 | Novel Thienopyrimidones | 20191015 |
WO-2021074196-A1 | Thienopyrimidones as trpa1 inhibitors | 20191015 |
US-11136336-B2 | Thienopyrimidones | 20191015 |
WO-2020043866-A1 | Compounds | 20180831 |
EP-3843844-A1 | Compounds | 20180831 |
Complexity: | 269 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 216.02341499 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 216.02341499 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 44.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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