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2-(Allyloxy)benzaldehyde

2-(Allyloxy)benzaldehyde structure

CAS No:
28752-82-1
Formula:
C10H10O2
Chemical Name:
2-(Allyloxy)benzaldehyde
Synonyms:
Benzaldehyde,2-(2-propen-1-yloxy)-;Benzaldehyde,o-(allyloxy)-;Benzaldehyde,2-(2-propenyloxy)-;2-(2-Propen-1-yloxy)benzaldehyde;2-(Allyloxy)benzaldehyde;o-(Allyloxy)benzaldehyde;2-(2-Propenyloxy)benzaldehyde;O-Allylsalicylaldehyde;NSC 406724;Allyl o-formylphenyl ether;2-Prop-2-enoxybenzaldehyde
Categories:
Chemical Reagents > Organic Reagents

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Description

clear yellow to orange liquid

2-(Allyloxy)benzaldehyde Basic Attributes

Molecular Weight：

162.19

Exact Mass：

162.19

EC Number：

249-198-2

NSC Number：

406724

DSSTox ID：

DTXSID60182937

HScode：

2912499000

Characteristics

PSA：

26.3

XLogP3：

2.3

Appearance：

clear yellow to orange liquid

Density：

1.0938 g/cm³ @ Temp: 20 °C

Boiling Point：

130 °C @ Press: 10 Torr

Flash Point：

109 °C

Refractive Index：

1.548

Storage Conditions：

Refrigerator

Vapor Pressure：

0.00566mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/38

safety instructions：

37/39-26

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-(Allyloxy)benzaldehyde Use and Manufacturing

2-hydroxybenzaldehyde 9 (0.5 ml, 4.69 mmol, Sigma-Aldrich catalogue id: S356) was dissolved in CHTo a solution of 2-hydroxybenzaldehyde (15 g, 123 mmol, 1 equiv) and allylbromide (11.7 mL, 135 mmol, 1.1 equiv) in MeCN (250 mL) was added K2C03 (23.8 g, 172 mmol, 1.4 equiv). The yellow slurry was then heated to reflux. After 2 h, TLC indicated complete conversion. The now pale cream colored mixture was removed from heat and filtered. The filtrate was concentrated invacuo to provide 2-(allyloxy)benzaldehyde (19.15 g, 96percent) as a yellow oil. 1H NMR (400 MHz, CDCl3) 8 10.64- 10.49 (m, 1H), 7.86 (dd, J = 7.7, 1.9 Hz, 1H), 7.61 -7.49(m, 1H), 7.11-6.90(m, 2H), 6.10(ddt, J= 17.3, 10.5, 5.2Hz, 1H), 5.47(dq, J=17.3, 1.5 Hz, 1H), 5.36 (dq, J = 10.5, 1.4 Hz, 1H), 4.68 (dt, J = 5.1, 1.6 Hz, 2H).General procedure: To the stirred solution of salicylic aldehyde (0.1 mol) (or 2-hydroxy-3-methoxybenzaldehyde (o-vanilin)) in DMF (40 mL), dry KKTo a stirred solution of salicylaldehyde (20.0 g, 164 mmol) in acetonitrile (200 mL) was added allylbromide (27) (29.0 mL, 333 mmol), KI (544 mg, 3.28mmol), 18-crown-6 (432 mg, 1.64 mmol) and KThe o-hydroxybenzaldehyde is first reacted with 3-bromopropene, To give intermediate O-A, And then under high temperature conditions for rearrangement reaction, To give 2-hydroxy-3-allylbenzaldehyde, As shown in Scheme 6, The specific preparation method is as follows: It was prepared from2-allyloxybenzaldehyde, by addition of chloroform followed by reaction withethyl chloroformate.(a) 2-Allyloxybenzaldehyde: Itwas prepared by the allylation of salicylaldehyde with allyl bromide accordingto the method reported in literatureIn a 50 ml round-bottom flask by adding salicyldehyde (0.61g, 5 . 0mmoL), 35.0 ml acetonitrile, 3-bromopropylene (0.72g, 6 . 0mmol), potassium carbonate (2.07g, 15 . 0mol), a catalytic amount of potassium iodide, reflux reaction. After the end of the detection reaction TLC, solvent evaporation to dryness, separating by silica gel column, to obtain 0.64g oily, yield 78.9percent. General procedure: The bromoalkene (11.0 mmol) was added to a suspension of K

Computed Properties

Molecular Weight:162.18
XLogP3:2.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:162.068079557
Monoisotopic Mass:162.068079557
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:154
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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