1-(9H-fluoren-9-yl)ethyl chloroformate

• ChemBase ID: 145333
• Molecular Formular: C16H13ClO2
• Molecular Mass: 272.72622
• Monoisotopic Mass: 272.06040734
• SMILES: CC(C1c2ccccc2c2c1cccc2)OC(=O)Cl
• Canonical SMILES: ClC(=O)OC(C1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C16H13ClO2/c1-10(19-16(17)18)15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-10,15H,1H3
• InChIKey: SFRVOKMRHPQYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-fluoren-9-yl)ethyl chloroformate
• IUPAC Traditional name: 1-(9H-fluoren-9-yl)ethyl chloroformate
• Synonyms: (+)-1-(9-Fluorenyl)ethyl chloroformate solution; (-)-FLEC; (-)-1-(9-Fluorenyl)ethyl chloroformate solution; 氯甲酸(+)-1-(9-芴)乙酯 溶液; 氯甲酸(-)-1-(9-芴)乙酯 溶液

Database IDs

• CAS Number: 107474-79-3; 154479-90-0
• MDL Number: MFCD00043429
• PubChem SID: 24890062; 24853859; 162239539; 24860354; 24860564
• PubChem CID: 115102

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.567596
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5317407
• LogD (pH = 7.4): 4.5317407
• Log P: 4.5317407
• Molar Refractivity: 75.557 cm^3
• Polarizability: 30.541943 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Physical Property

• Flash Point: 1 °F; 1.4 °F; -17 °C; -19 °C; -2.2 °F
• Density: 0.79 g/mL at 25 °C; 0.792 g/mL at 20 °C
• Refractive Index: n20/D 1.359; n20/D 1.3602
• Vapor Pressure: 180 mmHg ( 20 °C)
• Vapor Density: 2 (vs air)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1090
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-66-67
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H336; H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1090 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: 2-8°C

Product Information

• Concentration: >18 mM in acetone; ≥18 mM in acetone; 18 mM in acetone
• Grade: for chiral derivatization
• Optical Purity: enantiomeric ratio: ≥99.5:0.5 (HPLC)
• Empirical Formula (Hill Notation): C16H13ClO2

DETAILS

Sigma Aldrich - 335975

Packaging
1, 10 mL in glass bottle

Sigma Aldrich - 338710

Packaging
1 mL in glass bottle

Sigma Aldrich - 23182

Other Notes
Chiral derivatizing agent for primary and secondary amino acids and amines. The derivatives are separated by reversed-phase LC with fluorescence detection for determining the enantiomeric purity1
Physical form
solution, 5 mg in 1 mL acetone