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

• ChemBase ID: 138412
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: CN(C)c1ccc(cc1)/C=C/C#N
• Canonical SMILES: CN(c1ccc(cc1)/C=C/C#N)C
• InChI: InChI=1S/C11H12N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h3-8H,1-2H3/b4-3+
• InChIKey: CSCOHKCYDZVRMQ-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
• Synonyms: 4-(Dimethylamino)cinnamonitrile, mixture of cis and trans; 3-[4-(dimethylamino)phenyl]acrylonitrile; 4-(二甲氨基)肉桂腈（顺反异构体混合物）

Database IDs

• CAS Number: 32444-63-6
• EC Number: 251-044-4
• MDL Number: MFCD00001933
• PubChem SID: 162232668
• PubChem CID: 5374281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.408634
• LogD (pH = 7.4): 2.4679346
• Log P: 2.4687457
• Molar Refractivity: 56.4678 cm^3
• Polarizability: 20.366732 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 168°C; 165-168 °C(lit.)
• Hydrophobicity(logP): 2.274

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: (CH3)2NC6H4CH=CHCN