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8-Methoxy-4-chromanone

8-Methoxy-4-chromanone structure

CAS No:
20351-79-5
Formula:
C10H10O3
Chemical Name:
8-Methoxy-4-chromanone
Synonyms:
8-methoxychroman-4-one;8-Methoxy-4-Chromanone;4H-1-Benzopyran-4-one, 2,3-dihydro-8-methoxy-;8-methoxy-2,3-dihydrochromen-4-one;8-methoxy-3,4-dihydro-2H-1-benzopyran-4-one;2,3-Dihydro-8-methoxy-4H-1-benzopyran-4-one;methoxy-8-chromanone;;PubChem17917;8-Methoxychroman-4-one;;8-Methoxy-chroman-4-on;
Categories:
Chemical Reagents > Organic Reagents

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8-Methoxy-4-chromanone Basic Attributes

Molecular Weight：

178.187

Exact Mass：

178.062988

DSSTox ID：

DTXSID20482485

Characteristics

PSA：

35.5

XLogP3：

1.3

Density：

1.2±0.1 g/cm3

Melting Point：

89 °C

Flash Point：

138.3±14.0 °C

Refractive Index：

1.547

Safety Information

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

8-Methoxy-4-chromanone Use and Manufacturing

In a 25 mL round bottom flask 8-methoxychroman-4-one (0.320 g, 1.796 mmol) (CAS No.20351-79-5) and TOSMIC ((toluenesulfonylmethyl isocyanide, 0.365 g, 1.870 mmol) were dissolved in dimethoxyethane (6 mL). The solution was cooled to -30 C. in an ice/acetone bath under nitrogen. Potassium tert-butoxide (1 M, 2.96 mL, 2.96 mmol) in tetrahydrofuran was added slowly over 30 minutes, keeping the temperature below -15 C. The reaction was allowed to warm to room temperature and was stirred overnight. The reaction was quenched with water (10 mL) and everything dissolved. The aqueous layer was extracted with methyl tert-butyl ether (2*100 mL). The organics were dried over Na2SO4, filtered, and concentrated to give a crude material which was chromatographed using an 40 g silica gel cartridge with ethyl acetate in heptanes (0 to 100% over 40 minutes) to provide the title compound. 1H NMR (400 MHz, chloroform-d) delta ppm 6.92 (d, J=5.8 Hz, 2H), 6.88-6.80 (m, 1H), 4.43 (ddd, J=11.2, 6.6, 4.4 Hz, 1H), 4.38-4.31 (m, 1H), 4.05 (t, J=6.0 Hz, 1H), 3.89 (s, 3H), 2.36 (tdd, J=5.8, 4.1, 1.6 Hz, 2H).

Computed Properties

Molecular Weight:178.18
XLogP3:1.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:178.062994177
Monoisotopic Mass:178.062994177
Topological Polar Surface Area:35.5
Heavy Atom Count:13
Complexity:202
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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20351-79-5 8-methoxy-2,3-dihydrochromen-4-one

CAS No.: 20351-79-5

Grade: Industrial Grade

Content: 95%

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