2-isocyanato-9H-fluorene

• ChemBase ID: 148434
• Molecular Formular: C14H9NO
• Molecular Mass: 207.22736
• Monoisotopic Mass: 207.06841391
• SMILES: c1ccc2c(c1)Cc1c2ccc(c1)N=C=O
• Canonical SMILES: O=C=Nc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C14H9NO/c16-9-15-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)14/h1-6,8H,7H2
• InChIKey: HJROCLJFUOYQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-9H-fluorene
• IUPAC Traditional name: 2-isocyanato-9H-fluorene
• Synonyms: 9H-Fluoren-2-yl isocyanate; 异氰酸-9H-芴-2-酯

Database IDs

• CAS Number: 81741-69-7
• MDL Number: MFCD01863683
• PubChem SID: 162242610; 24873564
• PubChem CID: 4118622

CALCULATED PROPERTIES

• Acid pKa: 16.601095
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.648575
• LogD (pH = 7.4): 3.648575
• Log P: 3.648575
• Molar Refractivity: 63.9454 cm^3
• Polarizability: 24.66446 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H9NO

DETAILS

Sigma Aldrich - 511862

Packaging
5 g in glass bottle