2-chloro-6-phenoxybenzonitrile

• ChemBase ID: 74644
• Molecular Formular: C13H8ClNO
• Molecular Mass: 229.66172
• Monoisotopic Mass: 229.02944156
• SMILES: N#Cc1c(cccc1Oc1ccccc1)Cl
• Canonical SMILES: N#Cc1c(cccc1Cl)Oc1ccccc1
• InChI: InChI=1S/C13H8ClNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H
• InChIKey: XQEBKWUAXCHXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-phenoxybenzonitrile
• IUPAC Traditional name: 2-chloro-6-phenoxybenzonitrile
• Synonyms: 2-Chloro-6-phenoxybenzonitrile; 2-Chloro-6-phenoxybenzonitrile; 2-氯-6-苯氧基苯甲腈

Database IDs

• CAS Number: 91692-70-5
• MDL Number: MFCD00051626
• Beilstein Number: 2728571
• PubChem SID: 162039563
• PubChem CID: 2737779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9336739
• LogD (pH = 7.4): 3.9336739
• Log P: 3.9336739
• Molar Refractivity: 62.8252 cm^3
• Polarizability: 24.369953 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-63°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 96%