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4-Chromanone

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Name

4-Chromanone

EINECS 207-736-3
CAS No. 491-37-2 Density 1.197 g/cm3
PSA 26.30000 LogP 1.65180
Solubility Slightly soluble in water. Melting Point 35-38 °C(lit.)
Formula C9H8O2 Boiling Point 253.224 °C at 760 mmHg
Molecular Weight 148.161 Flash Point 128.384 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 24/25-36-26 Risk Codes 33-36/37/38
Molecular Structure Molecular Structure of 491-37-2 (4-Chromanone) Hazard Symbols IrritantXi
Synonyms

4-Chromanone(6CI,7CI,8CI);2,3-Dihydro-4-benzopyranone;2,3-Dihydro-4H-1-benzopyran-4-one;2,3-Dihydro-4H-chromen-4-one;Chromanone;NSC 174058;

Article Data 125

4-Chromanone Specification

The 4-Chromanone, with the CAS registry number 491-37-2, is also known as 2,3-Dihydro-4H-chromen-4-one. It belongs to the product category of Fused Ring Systems. Its EINECS registry number is 207-736-3. This chemical's molecular formula is C9H8O2 and molecular weight is 148.16. What's more, its IUPAC name is called 2,3-Dihydrochromen-4-one. It should be stored in a cool, dry and well-ventilated place.

Physical properties about 4-Chromanone are: (1)ACD/LogP: 1.618; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.62; (5)ACD/BCF (pH 5.5): 9.99; (6)ACD/BCF (pH 7.4): 9.99; (7)ACD/KOC (pH 5.5): 180.72; (8)ACD/KOC (pH 7.4): 180.72; (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: 43.55 dyne/cm; (18)Density: 1.197 g/cm3; (19)Flash Point: 128.384 °C; (20)Enthalpy of Vaporization: 49.06 kJ/mol; (21)Boiling Point: 253.224 °C at 760 mmHg; (22)Vapour Pressure: 0.018 mmHg at 25 °C.

Preparation of 4-Chromanone: this chemical can be prepared by 3-phenoxy-propionic acid. This reaction needs reagents P2O5 and H3PO4 at temperature of 110 °C. The reaction time is 10 min. The yield is 90 %.

4-Chromanone can be prepared by 3-phenoxy-propionic acid.

Uses of 4-Chromanone: it is used to produce other chemicals. For example, it can react with 2-amino-benzaldehyde to get 6H-chromeno[4,3-b]quinoline. The reaction occurs with reagent KSF clay and other condition of microwave irradiation. The yield is 66 %.

4-Chromanone can react with 2-amino-benzaldehyde to get 6H-chromeno[4,3-b]quinoline.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing and avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc2c(c1)C(=O)CCO2
(2) InChI: InChI=1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
(3) InChIKey: MSTDXOZUKAQDRL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 2647mg/kg (2647mg/kg) SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. OTS0540641,

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