4-(octyloxy)benzonitrile

• ChemBase ID: 89214
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: N#Cc1ccc(cc1)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)C#N
• InChI: InChI=1S/C15H21NO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12H2,1H3
• InChIKey: GFNSBTARZPEIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(octyloxy)benzonitrile
• IUPAC Traditional name: 4-(octyloxy)benzonitrile
• Synonyms: 4-n-Octyloxybenzonitrile; 4-n-Octyloxybenzonitrile; 4-(Octyloxy)benzonitrile; 4-正辛氧基苯腈; 4-(辛氧基)苯甲腈

Database IDs

• CAS Number: 88374-55-4
• EC Number: 000-000-0
• MDL Number: MFCD00043483
• Beilstein Number: 2844884
• PubChem SID: 162076097; 24868449
• PubChem CID: 145161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7738442
• LogD (pH = 7.4): 4.7738442
• Log P: 4.7738442
• Molar Refractivity: 70.5204 cm^3
• Polarizability: 27.586245 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26°C
• Boiling Point: 171-173 °C/2 mmHg(lit.); 171-173°C/2mm
• Flash Point: 113 °C; 235.4 °F
• Density: 0.937; 0.967 g/mL at 25 °C(lit.)
• Refractive Index: 1.5100; n20/D 1.513(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3276; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22
• Safety Statements: 36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)7OC6H4CN

DETAILS

Sigma Aldrich - 449059

Packaging
1 g in glass bottle