9-isocyanato-9H-fluorene

• ChemBase ID: 148156
• Molecular Formular: C14H9NO
• Molecular Mass: 207.22736
• Monoisotopic Mass: 207.06841391
• SMILES: c1ccc2c(c1)c1ccccc1C2N=C=O
• Canonical SMILES: O=C=NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C14H9NO/c16-9-15-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H
• InChIKey: ZCUDVRDYVSFUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131056-82-1
• MDL Number: MFCD01863684
• PubChem SID: 24873565; 162242333
• PubChem CID: 3673441

CALCULATED PROPERTIES

• Acid pKa: 15.728904
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1400733
• LogD (pH = 7.4): 3.1400733
• Log P: 3.1400733
• Molar Refractivity: 61.3118 cm^3
• Polarizability: 24.766607 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.)
• Flash Point: 110 °C; 230 °F

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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H9NO

DETAILS

Sigma Aldrich - 511870

Packaging
2 g in glass bottle