4-phenoxybenzonitrile

• ChemBase ID: 7812
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: c1cc(ccc1Oc1ccccc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H9NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
• InChIKey: UYHCIOZMFCLUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybenzonitrile
• IUPAC Traditional name: 4-phenoxybenzonitrile
• Synonyms: 4-Phenoxybenzonitrile; 4-Phenoxybenzonitrile; 4-Phenoxybenzonitrile 98%; 4-苯氧基苯甲腈

Database IDs

• CAS Number: 3096-81-9
• MDL Number: MFCD00017346
• PubChem SID: 24874644; 160971119
• PubChem CID: 137821

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3296292
• LogD (pH = 7.4): 3.3296292
• Log P: 3.3296292
• Molar Refractivity: 58.0204 cm^3
• Polarizability: 22.505632 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46 °C(lit.); 44-46°C; 46-48°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 26-36; 9-36/37
• TSCA Listed: false; 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: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... MMP3(4314)

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: C6H5OC6H4CN

DETAILS

Sigma Aldrich - 527769

Packaging
1, 10 g in glass bottle