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3-[(Phenylmethyl)amino]propanenitrile

3-[(Phenylmethyl)amino]propanenitrile structure

CAS No:
706-03-6
Formula:
C10H12N2
Chemical Name:
3-[(Phenylmethyl)amino]propanenitrile
Synonyms:
Propanenitrile,3-[(phenylmethyl)amino]-;Propionitrile,3-(benzylamino)-;3-[(Phenylmethyl)amino]propanenitrile;3-(Benzylamino)propionitrile;N-Benzyl-2-cyanoethylamine;β-(Benzylamino)propionitrile;N-(2-Cyanoethyl)benzylamine;(2-Cyanoethyl)(phenylmethyl)amine;Benzyl(2-cyanoethyl)amine;3-(Benzylamino)propanenitrile

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Description

CLEAR COLOURLESS LIQUID

3-[(Phenylmethyl)amino]propanenitrile Basic Attributes

Molecular Weight：

160.22

Exact Mass：

160.22

EC Number：

211-890-7

DSSTox ID：

DTXSID20220889

HScode：

29269095

Characteristics

PSA：

35.8

XLogP3：

2.08078

Appearance：

Liquid

Density：

1.0265 g/cm³ @ Temp: 20 °C

Melting Point：

70 °C

Boiling Point：

184-185 °C @ Press: 23 Torr

Flash Point：

>230 °F

Refractive Index：

n20/D 1.5308(lit.)

Water Solubility：

Soluble in DMSO.

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN3276

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

26-37/39

Marks：

Xn,Xi

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 42 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-[(Phenylmethyl)amino]propanenitrile Use and Manufacturing

β-(Benzylamino)propionitrile is used in the michael addition of primary and secondary amines to acrylonitrile catalyzed by lipases.

Computed Properties

Molecular Weight:160.22
XLogP3:1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:160.100048391
Monoisotopic Mass:160.100048391
Topological Polar Surface Area:35.8
Heavy Atom Count:12
Complexity:151
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-[(Phenylmethyl)amino]propanenitrile

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties

3-[(Phenylmethyl)amino]propanenitrile

SDS

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