4-butylbenzonitrile

• ChemBase ID: 7813
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: N#Cc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)C#N
• InChI: InChI=1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3
• InChIKey: KGZNJCXNPLUEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylbenzonitrile
• IUPAC Traditional name: 4-butylbenzonitrile
• Synonyms: 4-butylbenzonitrile; 4-n-Butylbenzonitrile; 4-n-Butylbenzonitrile; 4-Butylbenzonitrile; 4-正丁基苯甲腈; 4-N-丁基苯甲腈

Database IDs

• CAS Number: 20651-73-4
• MDL Number: MFCD00052345
• PubChem SID: 160971120; 24874645
• PubChem CID: 140730

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6764693
• LogD (pH = 7.4): 3.6764693
• Log P: 3.6764693
• Molar Refractivity: 50.6238 cm^3
• Polarizability: 19.483023 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102°C/2mm; 130-132°C/15mm; 132-133 °C/12 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 0.924; 0.924 g/mL at 25 °C(lit.); 0.94
• Refractive Index: n20/D 1.515(lit.)

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H312-H332
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A; P261-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%
• Linear Formula: CH3(CH2)3C6H4CN

DETAILS

Sigma Aldrich - 527777

Packaging
5 g in glass bottle