1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione - CAS 18931-60-7
Catalog: |
BB014614 |
Product Name: |
1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione |
CAS: |
18931-60-7 |
Synonyms: |
1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione |
IUPAC Name: | 1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione |
Description: | 1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione (CAS# 18931-60-7) is used in the synthesis of anti-inflammatory agents and cyclooxygenase inhibitors as apoptosis-inducing agents. |
Molecular Weight: | 250.60 |
Molecular Formula: | C10H6ClF3O2 |
Canonical SMILES: | C1=CC(=CC=C1C(=O)CC(=O)C(F)(F)F)Cl |
InChI: | InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2 |
InChI Key: | LJHFYVKVIIMXQM-UHFFFAOYSA-N |
Boiling Point: | 292.4 °C at 760 mmHg |
Density: | 1.396 g/cm3 |
MDL: | MFCD00511276 |
LogP: | 3.04420 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020157771-A1 | A continuous flow micro-total process system for preparation of celecoxib and analogs thereof | 20190201 |
WO-2020129373-A1 | Unsaturated polyester resin composition and cured product of said composition | 20181217 |
CN-112789303-A | Unsaturated polyester resin composition and cured product of the same | 20181217 |
JP-2019129037-A | Battery electrolyte and redox flow battery | 20180123 |
JP-2019023955-A | Cathode electrolyte and redox flow battery | 20170721 |
Complexity: | 280 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 250.0008416 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 250.0008416 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 34.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.2 |
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