(2,7-di-tert-butyl-9H-fluoren-9-yl)methyl chloroformate

• ChemBase ID: 144657
• Molecular Formular: C23H27ClO2
• Molecular Mass: 370.91228
• Monoisotopic Mass: 370.16995778
• SMILES: CC(C)(C)c1ccc2c(c1)C(c1c2ccc(c1)C(C)(C)C)COC(=O)Cl
• Canonical SMILES: ClC(=O)OCC1c2cc(ccc2c2c1cc(cc2)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C23H27ClO2/c1-22(2,3)14-7-9-16-17-10-8-15(23(4,5)6)12-19(17)20(18(16)11-14)13-26-21(24)25/h7-12,20H,13H2,1-6H3
• InChIKey: PHUMWWRUIGKGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,7-di-tert-butyl-9H-fluoren-9-yl)methyl chloroformate
• IUPAC Traditional name: (2,7-di-tert-butyl-9H-fluoren-9-yl)methyl chloroformate
• Synonyms: 2,7-Di-tert-butyl-9-fluorenylmethyl chloroformate; 2,7-二叔丁基-9-芴甲基氯甲酸酯

Database IDs

• CAS Number: 287381-46-8
• MDL Number: MFCD03701519
• PubChem SID: 24879152; 162238869
• PubChem CID: 4686311

CALCULATED PROPERTIES

• Acid pKa: 17.064432
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.2052784
• LogD (pH = 7.4): 7.2052784
• Log P: 7.2052784
• Molar Refractivity: 108.47 cm^3
• Polarizability: 43.293777 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: ClCOOCH2CH(C6H3C(CH3)3)2

DETAILS

Sigma Aldrich - 551007

Packaging
1 g in glass bottle