2-({4-[bis(2-hydroxyethyl)amino]phenyl}methylidene)propanedinitrile

• ChemBase ID: 141902
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1cc(ccc1C=C(C#N)C#N)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc(cc1)C=C(C#N)C#N)CCO
• InChI: InChI=1S/C14H15N3O2/c15-10-13(11-16)9-12-1-3-14(4-2-12)17(5-7-18)6-8-19/h1-4,9,18-19H,5-8H2
• InChIKey: CYBYVNMREDBMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[bis(2-hydroxyethyl)amino]phenyl}methylidene)propanedinitrile
• IUPAC Traditional name: 2-({4-[bis(2-hydroxyethyl)amino]phenyl}methylidene)propanedinitrile
• Synonyms: 4-(2,2-Dicyanovinyl)-N-bis(hydroxyethyl)aniline; 4-(2,2-Dicyanovinyl)-N-bis(hydroxyethyl)aniline; 4-[Bis(2-hydroxyethyl)amino]benzylidenemalononitrile; 4-(2,2-二氰基乙烯基)-N-双(羟乙基)苯胺; 4-双(2-羟基乙基)氨基苄叉丙二腈

Database IDs

• CAS Number: 63619-34-1
• MDL Number: MFCD06200699
• PubChem SID: 162236135; 24882316
• PubChem CID: 12353769

CALCULATED PROPERTIES

• Acid pKa: 15.27807
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.90038055
• LogD (pH = 7.4): 0.9004
• Log P: 0.9004002
• Molar Refractivity: 74.106 cm^3
• Polarizability: 26.959948 Å^3
• Polar Surface Area: 91.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 24-37; 37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H15N3O2

DETAILS

Sigma Aldrich - 632279

Application
NLO monomer
Packaging
1 g in glass bottle