4-(3,5-Difluorophenyl)-4-oxobutyric acid - CAS 302912-30-7
Catalog: |
BB020529 |
Product Name: |
4-(3,5-Difluorophenyl)-4-oxobutyric acid |
CAS: |
302912-30-7 |
Synonyms: |
4-(3,5-difluorophenyl)-4-oxobutanoic acid |
IUPAC Name: | 4-(3,5-difluorophenyl)-4-oxobutanoic acid |
Description: | 4-(3,5-Difluorophenyl)-4-oxobutyric acid (CAS# 302912-30-7) is a useful research chemical. |
Molecular Weight: | 214.17 |
Molecular Formula: | C10H8F2O3 |
Canonical SMILES: | C1=C(C=C(C=C1F)F)C(=O)CCC(=O)O |
InChI: | InChI=1S/C10H8F2O3/c11-7-3-6(4-8(12)5-7)9(13)1-2-10(14)15/h3-5H,1-2H2,(H,14,15) |
InChI Key: | SSBFKGDYTIRSOC-UHFFFAOYSA-N |
Boiling Point: | 366.3 °C at 760 mmHg |
Density: | 1.363 g/cm3 |
MDL: | MFCD01320074 |
LogP: | 2.01230 |
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 |
JP-2019182865-A | Pharmaceutical composition containing a bicyclic nitrogen-containing heterocyclic derivative | 20180416 |
AU-2017345923-A1 | Bicyclic nitrogenated heterocyclic derivative and pharmaceutical composition containing same | 20161017 |
CN-110072862-A | Two rings nitogen-contained heterocycle derivant and pharmaceutical composition containing the derivative | 20161017 |
EP-3527568-A1 | Bicyclic nitrogenated heterocyclic derivative and pharmaceutical composition containing same | 20161017 |
JP-WO2018074390-A1 | Bicyclic nitrogen-containing heterocyclic derivatives and pharmaceutical compositions containing them | 20161017 |
Complexity: | 245 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 214.04415044 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 214.04415044 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 54.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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