9H-fluoren-9-ylmethyl N-carbonylcarbamate

• ChemBase ID: 143609
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N=C=O
• Canonical SMILES: O=C=NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C16H11NO3/c18-10-17-16(19)20-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9H2
• InChIKey: SRAHDGNWVCEFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-carbonylcarbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-carbonylcarbamate
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)isocyanate; Carbonisocyanatidic acid 9H-fluoren-9-ylmethyl ester; Fluoren-9-ylmethyloxycarbonylisocyanate; N-Fmoc-isocyanate

Database IDs

• CAS Number: 232951-82-5
• MDL Number: MFCD18252684
• PubChem SID: 162237827
• PubChem CID: 11230868

CALCULATED PROPERTIES

• Acid pKa: 17.400715
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0753913
• LogD (pH = 7.4): 3.0753913
• Log P: 3.0753913
• Molar Refractivity: 72.4434 cm^3
• Polarizability: 29.159933 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-50/53
• Safety Statements: 26-36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H11NO3

DETAILS

Sigma Aldrich - 707422

Packaging
1 g in glass bottle