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6-CHLORO-1-INDANONE96

6-CHLORO-1-INDANONE96 structure

CAS No:
14548-38-0
Formula:
C9H7ClO
Chemical Name:
6-CHLORO-1-INDANONE96
Synonyms:
6-CHLORO-1-INDANONE96;6-Chloro-2,3-dihydro-1H-inden-1-one;6-Chloro-1-indanone;6-choroindanone;1H-Inden-1-one, 6-chloro-2,3-dihydro-;6-Chloro-1-indanone, 97+%
Categories:
Chemical Reagents > Organic Reagents

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6-CHLORO-1-INDANONE96 Basic Attributes

Molecular Weight：

166.6

Exact Mass：

166.018539

EC Number：

1312995-182-4

DSSTox ID：

DTXSID70408317

HScode：

2914700090

Characteristics

PSA：

17.1

XLogP3：

2.3

Density：

1.3±0.1 g/cm3

Melting Point：

71-79 °C

Boiling Point：

276.1ºC at 760 mmHg

Flash Point：

124.6±15.4 °C

Refractive Index：

1.600

Vapor Pressure：

0.00489mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

Marks：

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory.

6-CHLORO-1-INDANONE96 Use and Manufacturing

General procedure: Trifluoromethane sulfonic acid (3 eq.) was gently added to a cooled (0 °C) solution of a 3-Phenylpropionic acid (0.5 mmol) in dry CHTo a stirred solution of 4-chlorocinnamic acid (1.0g, 5.46mmol) in EtOAc (20mL) was added Pd on carbon (0.12g, 0.11mmol) at room temperature under HIn a 250-mL four-necked flask equipped with a tail suction, 120 g of anhydrous hexafluoroisopropanol and 1 g of anhydrous ferric chloride were added; at 20° C., 20 g of p-chlorophenylpropionyl chloride was slowly added dropwise; The reaction was incubated at 25°C for 3 hours, and the temperature was raised to 45°C for 1.5 hours until the acyl chloride was completely converted and no hydrogen chloride tail gas was released. After cooling to room temperature, the solvent was degassed under negative pressure and reconstituted with 15 ml of methanol.Crystallization gave 13.7 g of 6-chloro-1-indanone in a yield of 84percent.

Computed Properties

Molecular Weight:166.60
XLogP3:2.3
Hydrogen Bond Acceptor Count:1
Exact Mass:166.0185425
Monoisotopic Mass:166.0185425
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Complexity:178
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 14548-38-0

Grade: Industrial Grade

Content: 99%

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