Isochroman-4-one supplier | CasNO.20924-56-5

Name
ISOCHROMAN-4-ONE
EINECS
CAS No. 20924-56-5
Article Data2
CAS DataBase
Density 1.197g/cm³
Solubility
Melting Point 48 °C
Formula C₉H₈O₂
Boiling Point 279.501 °C at 760 mmHg
Molecular Weight 148.161
Flash Point 134.664 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Isochromanone(7CI,8CI);1H-Isochromen-4(3H)-one;
PSA 26.30000
LogP 1.39950

Isochroman-4-one Specification

The 1H-2-Benzopyran-4(3H)-one, with CAS registry number 20924-56-5, has the systematic name of 1H-isochromen-4(3H)-one. Besides this, it is also called Isochroman-4-one. And the chemical formula of this chemical is C₉H₈O₂. Its molecular weight is 148.1586.

Physical properties of 1H-2-Benzopyran-4(3H)-one: (1)ACD/LogP: -0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 112; (8)ACD/KOC (pH 7.4): 112; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 40.163 cm³; (15)Molar Volume: 123.804 cm³; (16)Polarizability: 15.922×10^-24cm³; (17)Surface Tension: 43.546 dyne/cm; (18)Density: 1.197 g/cm³; (19)Flash Point: 134.664 °C; (20)Enthalpy of Vaporization: 51.819 kJ/mol; (21)Boiling Point: 279.501 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

Uses of 1H-2-Benzopyran-4(3H)-one: it can be used to produce 3,3-dideuterio-4-isochromanone. This reaction will need reagent NaOD and solvent tetrahydrofuran. The reaction time is 20 min. The yield is about 74%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1COCc2ccccc12
(2)InChI: InChI=1/C9H8O2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
(3)InChIKey: OYXTZAZUFUWSIR-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H8O2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
(5)Std. InChIKey: OYXTZAZUFUWSIR-UHFFFAOYSA-N

Product Name

ISOCHROMAN-4-ONE

Isochroman-4-one Specification

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