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185167

3-(Benzylamino)propionitrile

Name: 3-(Benzylamino)propionitrile
Brand: ALDRICH

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About This Item

Linear Formula:

C₆H₅CH₂NHCH₂CH₂CN

CAS Number:

706-03-6

Molecular Weight:

160.22

UNSPSC Code:

12352100

PubChem Substance ID:

24850672

EC Number:

211-890-7

MDL number:

MFCD00001955

Assay:

97%

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Properties

assay

97%

refractive index

n20/D 1.5308 (lit.)

density

1.024 g/mL at 25 °C (lit.)

functional group

amine, nitrile, phenyl

SMILES string

N#CCCNCc1ccccc1

InChI

1S/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2

InChI key

MWTGBAURSCEGSL-UHFFFAOYSA-N

Description

General description

3-(Benzylamino)propionitrile undergoes aza-type Michael reaction with 1-hydroxymethyl-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester under mild conditions.

Application

3-(Benzylamino)propionitrile was used as starting reagent in the synthesis of:

(3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid, key chiral building block for synthesis of biologically active compounds
1-{[benzyl-(2-cyano-ethyl)-amino]-methyl}-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester
3-[benzyl-(3,5-dimethyl-pyrazol-1-ylmethyl)-amino]-propionitrile

pictograms

GHS07

signalword

Warning

hcodes

H302 + H312 + H332,H315,H319,H335

pcodes

P261 - P280 - P301 + P312 - P302 + P352 + P312 - P304 + P340 + P312 - P305 + P351 + P338

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

10 - Combustible liquids

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

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1-{[Benzyl-(2-cyano-ethyl)-amino]-methyl}-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester.

Herrag L, et al.

Molbank, 1006(5), M494-M494 (2006)

A Practical and Efficient Synthesis of (3 R, 4 S)-1-Benzyl-4-phenylpyrrolidine-3-carboxylic acid via an Aziridinium Ion Intermediate.

Ohigashi A, et al.

Organic Process Research & Development, 14(1), 127-132 (2009)

3-[Benzyl-(1, 5-dimethyl-1H-pyrazol-3-ylmethyl)-amino]-propionitrile.