9H-fluoren-9-ylmethyl N-(4-cyanophenyl)carbamate

• ChemBase ID: 298993
• Molecular Formular: C22H16N2O2
• Molecular Mass: 340.37464
• Monoisotopic Mass: 340.12117776
• SMILES: c1(ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2)C#N
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H16N2O2/c23-13-15-9-11-16(12-10-15)24-22(25)26-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21H,14H2,(H,24,25)
• InChIKey: GGFSOILXTNKWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(4-cyanophenyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(4-cyanophenyl)carbamate
• Synonyms: 4-(Fmoc-amino)benzonitrile; 4-(Fmoc-氨基)苯腈

Database IDs

• MDL Number: MFCD20265383
• PubChem SID: 180684524
• PubChem CID: 73996050

CALCULATED PROPERTIES

• Acid pKa: 12.913129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8722343
• LogD (pH = 7.4): 4.872233
• Log P: 4.8722343
• Molar Refractivity: 101.2786 cm^3
• Polarizability: 39.41432 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%