3-((4-Methoxyphenyl)methylene)phthalide supplier

Name
3-[(4-methoxyphenyl)methylene]phthalide
EINECS 225-308-4
CAS No. 4767-61-7
Article Data20
CAS DataBase
Density 1.274 g/cm³
Solubility
Melting Point
Formula C₁₆H₁₂O₃
Boiling Point 423.9 °C at 760 mmHg
Molecular Weight 252.269
Flash Point 180.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-[(4-methoxyphenyl)methylidene]isobenzofuran-1-one;3-(4-Methoxybenzylidene)-2-benzofuran-1(3H)-one;1(3H)-Isobenzofuranone, 3-[(4-methoxyphenyl)methylene]-;NSC61720;AC1L3ZKU;
PSA 35.53000
LogP 3.36370

3-((4-Methoxyphenyl)methylene)phthalide Specification

The 3-((4-Methoxyphenyl)methylene)phthalide with CAS registry number of 4767-61-7 is also known as 1(3H)-Isobenzofuranone, 3-[(4-methoxyphenyl)methylene]-. The IUPAC name is 3-[(4-Methoxyphenyl)methylidene]-2-benzofuran-1-one. Its EINECS registry number is 225-308-4. In addition, the formula is C₁₆H₁₂O₃and the molecular weight is 252.26.

Physical properties about 3-((4-Methoxyphenyl)methylene)phthalide are: (1)ACD/LogP: 4.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.22; (4)ACD/LogD (pH 7.4): 4.22; (5)ACD/BCF (pH 5.5): 942.28; (6)ACD/BCF (pH 7.4): 942.28; (7)ACD/KOC (pH 5.5): 4682.93; (8)ACD/KOC (pH 7.4): 4682.93; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.658; (13)Molar Refractivity: 72.87 cm³; (14)Molar Volume: 197.8 cm³; (15)Surface Tension: 53.2 dyne/cm; (16)Density: 1.274 g/cm³; (17)Flash Point: 180.4 °C; (18)Enthalpy of Vaporization: 67.83 kJ/mol; (19)Boiling Point: 423.9 °C at 760 mmHg; (20)Vapour Pressure: 2.15E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES:O=C1OC(c2ccccc12)=Cc3ccc(OC)cc3
2. InChI:InChI=1/C16H12O3/c1-18-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)19-15/h2-10H,1H3
3. InChIKey:XBPLURLJIACOAL-UHFFFAOYAD
4. Std. InChI:InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)19-15/h2-10H,1H3
5. Std. InChIKey:XBPLURLJIACOAL-UHFFFAOYSA-N

Product Name

3-[(4-methoxyphenyl)methylene]phthalide

3-((4-Methoxyphenyl)methylene)phthalide Specification

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