(2E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile

• ChemBase ID: 136896
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: CCN(CC)c1ccc(cc1)/C=C/C#N
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/C#N)CC
• InChI: InChI=1S/C13H16N2/c1-3-15(4-2)13-9-7-12(8-10-13)6-5-11-14/h5-10H,3-4H2,1-2H3/b6-5+
• InChIKey: NPWFCIFHEOTMMN-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
• Synonyms: trans-4-(Diethylamino)cinnamonitrile

Database IDs

• CAS Number: 119516-33-5
• MDL Number: MFCD00075130
• PubChem SID: 24860544; 162231163
• PubChem CID: 6118722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8746545
• LogD (pH = 7.4): 3.1767561
• Log P: 3.1823616
• Molar Refractivity: 65.965 cm^3
• Polarizability: 24.05917 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C2H5)2NC6H4CH=CHCN