CAS 706-03-6 3-(Benzylamino)propionitrile (HCID 69719)

Names & identifiers

Preferred name: 3-(Benzylamino)propionitrile
IUPAC: 3-(benzylamino)propanenitrile
English name: 3-(BENZYLAMINO)PROPIONITRILE
Molecular formula: C10H12N2
Molecular weight: 160.22

Names & synonyms

706-03-63-(Benzylamino)propionitrilePropanenitrile, 3-[(phenylmethyl)amino]-EINECS 211-890-7AI3-20448DTXSID20220889Propanenitrile, 3-((phenylmethyl)amino)-RefChem:494262DTXCID00143380211-890-73-(Benzylamino)propanenitrileMFCD00001955

Show more names

β-(Benzylamino)propionitrile2-(Benzylamino)propionitrile3-(Benzylamino)propionitrile 97%3-(BENZYLAMINO)PROPIONITRILE, 97+%

3-[(Phenylmethyl)amino]propanenitrilebeta-(Benzylamino)propionitrileN-Benzyl-2-cyanoethylamineb-(Benzylamino)propionitrile3-[benzylamino]propanenitrileN-(2-Cyanoethyl)benzenemethanaminebeta-cyanoethylbenzylamine3-benzylamino-propionitrile

Database identifiers

CAS: 706-03-6
PubChem CID: 69719
DTXSID: DTXSID20220889
ChEMBL: CHEMBL4562701
EC Number: 211-890-7
Nikkaji: J193.074E

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 35.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 70 °C · 70 °C
Boiling point: 276.13 °C · 276.13°C (rough estimate)
Density: 1.024 g/mL · 1.024 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5308(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Refrigerator
solubility: Soluble in DMSO.
form: Liquid
pka: 7.29 · 7.29±0.19(Predicted)
color: Clear Colorless
Specific Gravity: 1.024 · 1.024
InChI: 1S/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2
InChIKey: MWTGBAURSCEGSL-UHFFFAOYSA-N
SMILES: N#CCCNCc1ccccc1
CAS DataBase Reference: 706 · 706-03-6
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39
RIDADR: 3276 · UN3276
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269095 · 29269095
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN3276
hs_code: 29269095
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses3-(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 compounds1-{[benzyl-(2-cyano-ethyl)-amino]-methyl}-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester3-[benzyl-(3,5-dimethyl-pyrazol-1-ylmethyl)-amino]-propionitrile

Uses3-(BenzylaMino)propionitrile is used in the michael addition of primary and secondary amines to acrylonitrile catalyzed by lipases.

General Description3-(Benzylamino)propionitrile undergoes aza-type Michael reaction with 1-hydroxymethyl-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester under mild conditions.