1H-2-Benzopyran-1-one,3,4-dihydro- supplier

Name
3,4-dihydro-1H-2-benzopyran-1-one
EINECS 225-179-4
CAS No. 4702-34-5
Article Data82
CAS DataBase
Density 1.196 g/cm³
Solubility
Melting Point 37-39 °C
Formula C₉H₈O₂
Boiling Point 320.8 °C at 760 mmHg
Molecular Weight 148.161
Flash Point 132.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Isocoumarin,3,4-dihydro- (6CI,8CI);1-Isochromanone;3,4-Dihydro-1H-2-benzopyran-1-one;3,4-Dihydroisocoumarin;
PSA 26.30000
LogP 1.39950

1H-2-Benzopyran-1-one,3,4-dihydro- Specification

The 1H-2-Benzopyran-1-one, 3, 4-dihydro-, with the CAS registry number of 4702-34-5, is also known as Isochromanone. It belongs to the product category of Phenyl. Its EINECS registry number is 225-179-4. This chemical's molecular formula is C₉H₈O₂ and molecular weight is 148.15862. What's more, its IUPAC name is 3, 4-Dihydroisochromen-1-one.

Physical properties about 1H-2-Benzopyran-1-one, 3, 4-dihydro- are: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 1.33; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 125.46; (8)ACD/KOC (pH 7.4): 125.46; (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: 40.16 cm³; (15)Molar Volume: 123.8 cm³; (16)Surface Tension: 43.5 dyne/cm; (17)Density: 1.196 g/cm³; (18)Flash Point: 132.1 °C; (19)Enthalpy of Vaporization: 56.25 kJ/mol; (20)Boiling Point: 320.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00031 mmHg at 25 °C.

Preparation: this chemical is prepared by Isochroman. The reaction needs reagent HNO₃ and solvent CH₂Cl₂. The reaction time is 1 hour with reaction temperature of 20 °C. The yield is about 81 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-(2-Hydroxy-ethyl)-benzoic acid. This reaction needs reagent NaOH. The yield is about 98 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OCCc2ccccc12
(2) InChI: InChI=1/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2
(3) InChIKey: XVTAQSGZOGYIEY-UHFFFAOYAL

Product Name

3,4-dihydro-1H-2-benzopyran-1-one

1H-2-Benzopyran-1-one,3,4-dihydro- Specification

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