5-Chloroisobenzofuran-1(3H)-one - CAS 54109-03-4
Catalog: |
BB028501 |
Product Name: |
5-Chloroisobenzofuran-1(3H)-one |
CAS: |
54109-03-4 |
Synonyms: |
5-chloro-3H-isobenzofuran-1-one; 5-chloro-3H-2-benzofuran-1-one |
IUPAC Name: | 5-chloro-3H-2-benzofuran-1-one |
Description: | 5-Chloro-1(3H)-isobenzofuranone acts as a reagent in the synthesis of naphthylpiperazine with dual activity as 5-HTID antagonists and 5-HT reuptake inhibitors. |
Molecular Weight: | 168.58 |
Molecular Formula: | C8H5ClO2 |
Canonical SMILES: | C1C2=C(C=CC(=C2)Cl)C(=O)O1 |
InChI: | InChI=1S/C8H5ClO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2 |
InChI Key: | UBRQBEBBOSKYLQ-UHFFFAOYSA-N |
Boiling Point: | 363.9 °C at 760 mmHg |
Density: | 1.428 g/cm3 |
Appearance: | Solid |
LogP: | 2.01040 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
JP-6447517-B2 | Method for producing halogen-substituted phthalide | 20131226 |
JP-WO2015098716-A1 | Method for producing halogen-substituted phthalide | 20131226 |
WO-2015098716-A1 | Method for producing halogen-substituted phthalide | 20131226 |
KR-102233327-B1 | Method for producing halogen-substituted phthalide | 20131226 |
JP-2014143995-A | Method and kit for culturing stem cells | 20130125 |
Complexity: | 181 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 167.9978071 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 167.9978071 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 26.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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