4-cyanophenyl 4-butylbenzoate

• ChemBase ID: 295818
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3
• InChIKey: XQRFASOUJIKXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanophenyl 4-butylbenzoate
• IUPAC Traditional name: 4-cyanophenyl 4-butylbenzoate
• Synonyms: 4-n-Butylbenzoic acid 4-cyanophenyl ester; 4-Cyanophenyl 4-n-butylbenzoate; 4-丁基苯甲酸-4-氰基苯酯

Database IDs

• CAS Number: 38690-77-6
• EC Number: 254-085-6
• MDL Number: MFCD00001816
• PubChem SID: 180681349
• PubChem CID: 170098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.337905
• LogD (pH = 7.4): 5.337905
• Log P: 5.337905
• Molar Refractivity: 82.4267 cm^3
• Polarizability: 31.602133 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-69°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: 是
• 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%