4-cyanophenyl 4-hexylbenzoate

• ChemBase ID: 295824
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: CCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
• Canonical SMILES: CCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C20H21NO2/c1-2-3-4-5-6-16-7-11-18(12-8-16)20(22)23-19-13-9-17(15-21)10-14-19/h7-14H,2-6H2,1H3
• InChIKey: DEUWEGPRKHPNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanophenyl 4-hexylbenzoate
• IUPAC Traditional name: 4-cyanophenyl 4-hexylbenzoate
• Synonyms: 4-n-Hexylbenzoic acid 4-cyanophenyl ester; 4-Cyanophenyl 4-n-hexylbenzoate; 4-己基苯甲酸-4-氰基苯酯

Database IDs

• CAS Number: 50793-85-6
• EC Number: 256-767-9
• MDL Number: MFCD00600506
• PubChem SID: 180681355
• PubChem CID: 170907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.227042
• LogD (pH = 7.4): 6.227042
• Log P: 6.227042
• Molar Refractivity: 91.6287 cm^3
• Polarizability: 35.29132 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 44-47°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 99%