2-[(2Z)-3-(4-tert-butylphenyl)-2-methylprop-2-en-1-ylidene]propanedinitrile

• ChemBase ID: 143326
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: C/C(=C/c1ccc(cc1)C(C)(C)C)/C=C(C#N)C#N
• Canonical SMILES: N#CC(=C/C(=C\c1ccc(cc1)C(C)(C)C)/C)C#N
• InChI: InChI=1S/C17H18N2/c1-13(10-15(11-18)12-19)9-14-5-7-16(8-6-14)17(2,3)4/h5-10H,1-4H3/b13-9-
• InChIKey: OIASAVWSBWJWBR-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-3-(4-tert-butylphenyl)-2-methylprop-2-en-1-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[(2Z)-3-(4-tert-butylphenyl)-2-methylprop-2-en-1-ylidene]propanedinitrile
• Synonyms: DCTB; trans-2-[3-(4-tert-Butylphenyl)-2-methyl-2-propenylidene]malononitrile; 反式-2-[3-(4-叔丁基苯基)-2-甲基-2-亚丙烯基]丙二腈

Database IDs

• CAS Number: 300364-84-5
• MDL Number: MFCD03453260
• Beilstein Number: 8913051
• PubChem SID: 162237547; 24888747
• PubChem CID: 6084672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4881935
• LogD (pH = 7.4): 4.4881935
• Log P: 4.4881935
• Molar Refractivity: 80.3593 cm^3
• Polarizability: 29.816597 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-126 °C

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: ≥98%; ≥98.0% (HPLC); ≥99.0% (HPLC)
• Grade: matrix substance for MALDI-MS
• Cation Traces: Ba: ≤5 mg/kg; Ca: ≤5 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; K: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• abs.: absorption/337 nm >2000 (mol. absorption)
• Empirical Formula (Hill Notation): C17H18N2

DETAILS

Sigma Aldrich - 727881

Packaging
1, 5 g in poly tube

Sigma Aldrich - 87884

Other Notes
Used as matrix for MALDI-MS1