3-(benzylamino)propanenitrile

• ChemBase ID: 24319
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#CCCNCc1ccccc1
• Canonical SMILES: N#CCCNCc1ccccc1
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)propanenitrile
• IUPAC Traditional name: 3-(benzylamino)propanenitrile
• Synonyms: 3-(Benzylamino)propionitrile; 3-(Benzylamino)propanenitrile; 3-(苄氨基)丙腈; 3-(苯甲基氨基)丙腈

Database IDs

• CAS Number: 706-03-6
• EC Number: 211-890-7
• MDL Number: MFCD00001955
• PubChem SID: 160987626; 24850672
• PubChem CID: 69719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.57202554
• LogD (pH = 7.4): 1.008777
• Log P: 1.3045396
• Molar Refractivity: 49.0693 cm^3
• Polarizability: 19.08079 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.024; 1.024 g/mL at 25 °C(lit.)
• Refractive Index: 1.5308; n20/D 1.5308(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-37/39; 9-23-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 97+%
• Linear Formula: C6H5CH2NHCH2CH2CN

DETAILS

Sigma Aldrich - 185167

Packaging
25, 100 g in glass bottle