3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 91695
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: N(C)(C)/C=C/C#N
• Canonical SMILES: N#C/C=C/N(C)C
• InChI: InChI=1S/C5H8N2/c1-7(2)5-3-4-6/h3,5H,1-2H3
• InChIKey: ZKKBIZXAEDFPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)prop-2-enenitrile; (2E)-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: 3-dimethylaminoacrylonitrile
• Synonyms: 3-(Dimethylamino)prop-2-enenitrile; 3-(Dimethylamino)acrylonitrile; trans-3-(Dimethylamino)acrylonitrile; 3-(Dimethylamino)acrylonitrile; 反式-3-(二甲氨基)丙烯腈; 3-(二甲氨基)丙烯腈

Database IDs

• CAS Number: 2407-68-3; 35520-41-3
• EC Number: 219-305-7
• MDL Number: MFCD00001929
• Beilstein Number: 2037357
• PubChem SID: 162078394; 24848823
• PubChem CID: 5324735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28689238
• LogD (pH = 7.4): 0.34480712
• Log P: 0.34559777
• Molar Refractivity: 29.9752 cm^3
• Polarizability: 10.674492 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-80 °C/0.3 mmHg(lit.); 76-80°C/0.3mm
• Flash Point: 113 °C; 113°C; 235 °F; 235.4 °F
• Density: 0.878 g/mL at 25 °C(lit.); 0.947 g/mL at 20 °C(lit.); 0.95
• Refractive Index: n20/D 1.533(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive
• RTECS: UD1302500
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: ≥98.5% (GC); 95%
• Grade: puriss.
• Linear Formula: (CH3)2NCH=CHCN

DETAILS

Sigma Aldrich - 147702

Other Notes
remainder cis-isomer
Packaging
25 g in glass bottle