4-tert-butylbenzonitrile

• ChemBase ID: 9836
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: C(#N)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
• InChIKey: IIZURLNRIMKEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzonitrile
• IUPAC Traditional name: 4-tert-butylbenzonitrile
• Synonyms: 4-tert-Butylbenzonitrile; 4-tert-Butylbenzonitrile 97%; 4-tert-Butylbenzonitrile; 4-(tert-Butyl)benzonitrile; 4-叔丁基苯甲腈

Database IDs

• CAS Number: 4210-32-6
• EC Number: 224-137-2
• MDL Number: MFCD00075840
• Beilstein Number: 2080049
• PubChem SID: 24874646; 160973143
• PubChem CID: 77883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3743982
• LogD (pH = 7.4): 3.3743982
• Log P: 3.3743982
• Molar Refractivity: 50.4455 cm^3
• Polarizability: 19.481508 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-129°C; 128-130°C/15mm; 258 °C(lit.); 258°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 0.94; 0.94 g/mL at 25 °C(lit.); 0.940
• Refractive Index: 1.5170; n20/D 1.518(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22
• Safety Statements: 36; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H312-H319-H332
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: (CH3)3CC6H4CN

DETAILS

Sigma Aldrich - 527785

Packaging
10 g in glass bottle