4-tert-butylbenzene-1,2-dicarbonitrile

• ChemBase ID: 147629
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: CC(C)(C)c1ccc(c(c1)C#N)C#N
• Canonical SMILES: N#Cc1cc(ccc1C#N)C(C)(C)C
• InChI: InChI=1S/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3
• InChIKey: LOTMIRVNJTVTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-tert-butylbenzene-1,2-dicarbonitrile
• Synonyms: 4-tert-Butylphthalonitrile

Database IDs

• CAS Number: 32703-80-3
• EC Number: 251-166-8
• MDL Number: MFCD00060112
• PubChem SID: 24866476; 162241816
• PubChem CID: 122931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2304945
• LogD (pH = 7.4): 3.2304945
• Log P: 3.2304945
• Molar Refractivity: 56.1671 cm^3
• Polarizability: 21.288086 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51 °C(lit.)
• Boiling Point: 165-168 °C/6 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CC6H3-1,2-(CN)2

DETAILS

Sigma Aldrich - 423122

Packaging
1 g in glass bottle