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18385-72-3

Basic Information
CAS No.: 18385-72-3
Name: 7-Chloro-4-chromanone
Article Data: 9
Molecular Structure:
Molecular Structure of 18385-72-3 (7-Chloro-4-chromanone)
Formula: C9H7ClO2
Molecular Weight: 182.60368
Synonyms: 7-Chloro-4-chromanone;
EINECS: 1312995-182-4
Density: 1.345 g/cm3
Melting Point: 65-67℃
Boiling Point: 322 °C at 760 mmHg
Flash Point: 149.7 °C
PSA: 26.30000
LogP: 2.30520
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  • 7-Chloro-4-chromanone

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    18385-72-3

    7-Chloro-4-chromanone

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    7-Chloro-4-chromanone

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  • 7-Chloro-4-chromanone

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  • 7-CHLORO-4-CHROMANONE

  • Casno:

    18385-72-3

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  • 7-Chlorochroman-4-one

  • Casno:

    18385-72-3

    7-Chlorochroman-4-one

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Specification

The 7-Chlorochroman-4-one, with the CAS registry number of 18385-72-3, is also known as 7-Chloro-4-chromanone. Its molecular formula is C9H7ClO2 and molecular weight is 182.60368. What's more, its systematic name is 7-Chloro-2,3-dihydro-4H-chromen-4-one.

Physical properties about the 7-Chlorochroman-4-one are: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 95.57; (6)ACD/BCF (pH 7.4): 95.57; (7)ACD/KOC (pH 5.5): 910.17; (8)ACD/KOC (pH 7.4): 910.17; (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: 1.578; (14)Molar Refractivity: 45.05 cm3; (15)Molar Volume: 135.7 cm3; (16)Surface Tension: 46.8 dyne/cm; (17)Density: 1.345 g/cm3; (18)Flash Point: 149.7 °C; (19)Enthalpy of Vaporization: 56.39 kJ/mol; (20)Boiling Point: 322 °C at 760 mmHg; (21)Vapour Pressure: 0.000286 mmHg at 25 °C.

Preparation: this chemical can be obtained by C11H14ClNO2*ClH. The reaction needs reagent KOH and solvent H2O. The reaction time is 15 min with reaction temperature of 35 °C. The yield is about 35 %.

The 7-Chlorochroman-4-one can be obtained by C11H14ClNO2*ClH

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc2c(c1)OCCC2=O
(2) InChI: InChI=1/C9H7ClO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2
(3) InChIKey: YBCBUDKINFJWHE-UHFFFAOYAW