1-{4-[bis(2-hydroxyethyl)amino]phenyl}eth-1-ene-1,2,2-tricarbonitrile

• ChemBase ID: 139449
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c1cc(ccc1C(=C(C#N)C#N)C#N)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc(cc1)C(=C(C#N)C#N)C#N)CCO
• InChI: InChI=1S/C15H14N4O2/c16-9-13(10-17)15(11-18)12-1-3-14(4-2-12)19(5-7-20)6-8-21/h1-4,20-21H,5-8H2
• InChIKey: XIKHTCQHDCGMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[bis(2-hydroxyethyl)amino]phenyl}eth-1-ene-1,2,2-tricarbonitrile
• IUPAC Traditional name: 1-{4-[bis(2-hydroxyethyl)amino]phenyl}eth-1-ene-1,2,2-tricarbonitrile
• Synonyms: [4-[Bis(2-hydroxyethyl)amino]phenyl]-1,1,2-ethylenetricarbonitrile; [4-[二(2-羟基乙基)氨基]苯基]-1,1,2-乙烯三甲腈

Database IDs

• CAS Number: 56672-91-4
• MDL Number: MFCD04039916
• PubChem SID: 24874781; 162233697
• PubChem CID: 4099877

CALCULATED PROPERTIES

• Acid pKa: 15.27807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6160983
• LogD (pH = 7.4): 0.61610293
• Log P: 0.616103
• Molar Refractivity: 79.0845 cm^3
• Polarizability: 28.65613 Å^3
• Polar Surface Area: 115.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C(lit.)
• Absorption Wavelength: λmax 514 nm

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: (HOCH2CH2)NC6H4C(CN)=C(CN)2

DETAILS

Sigma Aldrich - 572128

Packaging
250 mg in glass bottle