Basic information
- CAS
20526-97-0- Standard SMILES
O=C1OC(=Cc2ccc(Cl)cc2)c2ccccc21- InChIKey
OHRFHJYUEWVXBD-UHFFFAOYSA-N- Molecular formula
- C15H9ClO2
- Average molar mass
- 256.68 g/mol
- Monoisotopic mass
- 256.0291072
Names & identifiers
- Preferred name
- 3-(4-Chlorobenzal)phthalide
- IUPAC
- 3-[(4-chlorophenyl)methylidene]-2-benzofuran-1-one
- English name
- 4-Chlorobenzylidene phthalide
- Molecular formula
- C15H9ClO2
- Molecular weight
- 256.68
Names & synonyms
20526-97-03-(4-chlorobenzylidene)isobenzofuran-1(3H)-one3-(4-Chlorobenzal)phthalide4-CHLOROBENZYLIDENE PHTHALIDE3-[(4-chlorophenyl)methylidene]-2-benzofuran-1-oneAzelastine EP Impurity E3-((4-Chlorophenyl)methylene)phthalideEINECS 243-862-51(3H)-Isobenzofuranone, 3-[(4-chlorophenyl)methylene]-MFCD02683417(E/Z)-3-(4-chlorobenzylidene)isobenzofuran-1(3H)-oneUNII-L0K2E542PL
Show more names
isobenzofuran-1(3H)Azelastine USP RC EAZELASTINE EP IMP E4-Chlorbenzalphthalid3-(4-Chlorobenzylidene)Azelastine HCl EP Impurity E
MFCD231156313-[(4-chlorophenyl)methylene]isobenzofuran-1-oneL0K2E542PLSCHEMBL2431305SCHEMBL300809643-[(4-Chlorophenyl)methylidene]-2-benzofuran-1(3H)-oneDTXSID10942700AKOS028110925
Database identifiers
- CAS
20526-97-0- PubChem CID
- 89347
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 356
Physicochemical properties
- Melting point
- 153 to · 153.0 to 158.0 °C
- Boiling point
- 408.9 · 408.9±45.0 °C(Predicted)
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Dichloromethane (Slightly)
- form
- solid
- color
- Pale Yellow
- Major Application
- pharmaceutical small molecule
- InChI
- 1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18-14/h1-9H/b14-9-
- InChIKey
- OHRFHJYUEWVXBD-ZROIWOOFSA-N
- SMILES
- Clc1ccc(cc1)\C=C2/OC(=O)c3c/2cccc3
- FDA UNII
- 0 K2E542PL · L0K2E542PL
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · WGK 3
- HS Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2932.20.2000
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesStilbene-related benzalphthalide derivative with with potential anti-HIV and leishmanicidal activity. It has anxiolytic effects and maybe useful in the development of a non-benzodiazepinic and non-nitrogenated antianxiety agents.An impurity arising in the synthesis of azelastine (A808250).
Uses3-(4-Chlorobenzal)phthalide is stilbene-related benzalphthalide derivative with with potential anti-HIV and leishmanicidal activity. It has anxiolytic effects and maybe useful in the development of a non-benzodiazepinic and non-nit rogenated antianxiety agents.
Upstream & downstream products
Downstream products
Suppliers92 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海康恩博科技有限公司（科小研试剂）400-1388-521 17673770086 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…