4-butoxybenzonitrile

• ChemBase ID: 138469
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: CCCCOc1ccc(cc1)C#N
• Canonical SMILES: CCCCOc1ccc(cc1)C#N
• InChI: InChI=1S/C11H13NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3
• InChIKey: RRGQINKVTNAIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxybenzonitrile
• IUPAC Traditional name: 4-butoxybenzonitrile
• Synonyms: 4-n-Butoxybenzonitrile; 4-Butoxybenzonitrile; 4-正丁氧基苯甲腈; 4-丁氧基苯甲腈

Database IDs

• CAS Number: 5203-14-5
• MDL Number: MFCD00043482
• Beilstein Number: 2834664
• PubChem SID: 162232725; 24873676
• PubChem CID: 138435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9955697
• LogD (pH = 7.4): 2.9955697
• Log P: 2.9955697
• Molar Refractivity: 52.1164 cm^3
• Polarizability: 20.204876 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240-244 °C(lit.); 242-244°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 0.999; 0.999 g/mL at 25 °C(lit.)
• Refractive Index: 1.5255; n20/D 1.526(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22; 21/22-36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312; H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H
• 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%; 99%
• Linear Formula: CH3(CH2)3OC6H4CN

DETAILS

Sigma Aldrich - 513113

Packaging
5 g in glass bottle