4-cyanophenyl 4-propylbenzoate

• ChemBase ID: 295803
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: CCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
• Canonical SMILES: CCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C17H15NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h4-11H,2-3H2,1H3
• InChIKey: NCTWNVKZQMMLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanophenyl 4-propylbenzoate
• IUPAC Traditional name: 4-cyanophenyl 4-propylbenzoate
• Synonyms: 4-n-Propylbenzoic acid 4-cyanophenyl ester; 4-Cyanophenyl 4-n-propylbenzoate; 4-丙基苯甲酸-4-氰基苯酯

Database IDs

• CAS Number: 56131-49-8
• MDL Number: MFCD03410282
• PubChem SID: 180681334
• PubChem CID: 590092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8933363
• LogD (pH = 7.4): 4.8933363
• Log P: 4.8933363
• Molar Refractivity: 77.8257 cm^3
• Polarizability: 29.75797 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21-65
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H311-H332-H304
• GHS Precautionary statements: P261-P280-P301+P310-P302+P352-P405-P501A

Product Information

• Purity: 99%