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3-Ethylbenzaldehyde

3-Ethylbenzaldehyde structure

CAS No:
34246-54-3
Formula:
C9H10O
Chemical Name:
3-Ethylbenzaldehyde
Synonyms:
Benzaldehyde,3-ethyl-;Benzaldehyde,m-ethyl-;3-Ethylbenzaldehyde;m-Ethylbenzaldehyde
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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3-Ethylbenzaldehyde Basic Attributes

Molecular Weight：

134.18

Exact Mass：

134.18

EC Number：

251-896-7

DSSTox ID：

DTXSID90187819

HScode：

2912299000

Characteristics

PSA：

17.1

XLogP3：

2.2

Density：

1.0±0.1 g/cm3

Boiling Point：

73 °C @ Press: 5.5 Torr

Flash Point：

86.6±7.6 °C

Refractive Index：

1.548

Safety Information

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, 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.

3-Ethylbenzaldehyde Use and Manufacturing

Triethylborane (1.00 M in THF, 2.00 mL, 2.00 mmol) was addedto a suspension of 3-bromobenzaldehyde (84) (0.370 g, 2.00 mmol), Pd(dppf)Cl2 (14.6 mg, 20.0 lmol), and CsOAc(0.384 g, 2.00 mmol) in THF (3.0 mL) under Ar., and the mixturewas heated until reflux began this being maintained for 6 h. Aftercooling to room temperature, the mixture was diluted with Et2O, washed with saturated aqueous NaHCO3 and brine, dried (Na2SO4), filtered and concentrated in vacuo. The residue was purified by silicagel flash CC to afford 3-ethylbenzaldehyde (63) (0.123 g, 0.920 mmol, 46percent) as a colorless oil; 1H-NMR (CDCl3, 400 MHz) d:1.28 (t, J = 7.2 Hz, 3H, –CH3), 2.74 (q, J = 7.2 Hz, 2H, –CH2–), 7.42–7.48, 7.69–7.72 (m, each 2H, Ar–H), 10.0 (s, 1H, –CHO); spectraldata were in agreement with those in the literature (Wang et al., 2009).A solution of

Computed Properties

Molecular Weight:134.17
XLogP3:2.2
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:134.073164938
Monoisotopic Mass:134.073164938
Topological Polar Surface Area:17.1
Heavy Atom Count:10
Complexity:109
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-Ethylbenzaldehyde

CAS No.: 34246-54-3

Content: 99.00%

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