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5-Aminoindan-1-one

5-Aminoindan-1-one structure

CAS No:
3470-54-0
Formula:
C9H9NO
Chemical Name:
5-Aminoindan-1-one
Synonyms:
5-aminoindanone;5-AMINO-1-INDANONE;5-AMINOINDAN-1-ONE;IFLAB-BBF0400-0036;5-AMino-1-oxoindane;5-Aminoindan-1-one,95+%;5-amino-2,3-dihydroinden-1-one;5-aMino-2,3-dihydro-1H-inden-1-one;5-Amino-2,3-dihydro-1H-inden-1-one,5-Amino-2,3-dihydro-1-oxo-1H-indene
Categories:
Chemical Reagents > Organic Reagents

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5-Aminoindan-1-one Basic Attributes

Molecular Weight：

147.17

Exact Mass：

147.068420

NSC Number：

225093

DSSTox ID：

DTXSID70310305

HScode：

2922399090

Characteristics

PSA：

43.1

XLogP3：

Appearance：

Solid

Density：

1.3±0.1 g/cm3

Melting Point：

184 °C

Boiling Point：

344.5°C at 760 mmHg

Flash Point：

162.1±24.8 °C

Refractive Index：

1.650

Safety Information

Hazard category：

6.1

Transport codes：

UN 2811 6.1 / PGIII

wgk germany：

hazard class code：

20/21/22-52/53-25-52

safety instructions：

36/37-45

Marks：

Xn,Xi,T

Hazard note：

Irritant

Precautionary statement(s)：

P273-P301 + P310

Hazard Statements：

H301-H412

GHS Classification：

|Danger|H301 (97.44%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P273, P301+P310, P321, P330, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

5-Aminoindan-1-one Use and Manufacturing

To a solution of Compound 31A (4.5 g, 30.6 mmol) in aqueous hydrochloric acid solution (4 N, 35 mL) was dropped a solution of sodium nitrite (2.5 g, 36.7 mmol) in water (12 mL), wherein the internal temperature of the reaction mixture was below 5 C. The resulting mixture was stirred at 0 C for 5 minutes and then a solution of potassium iodide (6.1 g, 36.7 mmol) in water (25 mL) was dropped at 5 C. The mixture was heated at 60 C for 20 minutes. The reaction mixture was diluted with ethyl acetate (50 mL) and washed with a saturated sodium thiosulphate solution (100 mL x 2). The organic layer was dried over anhydrous sodium sulfate, filtered, and concentrated. The residue was purified with flash column chromatography on silica gel (ethyl acetate in petroleum ether, from 0% to 10% v/v) to give Compound 31B: LC-MS (ESI) m/z: 259 [M+H]+; 1H-NMR (CDCb, 400 MHz): d (ppm) 2.65-2.68 (m, 2H), 3.11 (t, 7= 6.0 Hz, 2H), 7.46 (d, J= 8.0 Hz, 1H), 7.72 (d, J= 8.0 Hz, 1H), 7.91 (s, 1H).

Computed Properties

Molecular Weight:147.17
XLogP3:1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:147.068413911
Monoisotopic Mass:147.068413911
Topological Polar Surface Area:43.1
Heavy Atom Count:11
Complexity:178
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3470-54-0 5-amino-2,3-dihydroinden-1-one

CAS No.: 3470-54-0

Grade: Industrial Grade

Content: 95%

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