9H-fluoren-9-ylmethyl N-(2-bromoethyl)carbamate

• ChemBase ID: 139317
• Molecular Formular: C17H16BrNO2
• Molecular Mass: 346.21844
• Monoisotopic Mass: 345.03644076
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCBr
• Canonical SMILES: BrCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C17H16BrNO2/c18-9-10-19-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16H,9-11H2,(H,19,20)
• InChIKey: GDIPNIOJNLDDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(2-bromoethyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(2-bromoethyl)carbamate
• Synonyms: N-Fmoc-2-bromoethylamine; 9-Fluorenylmethyl N-(2-bromoethyl)carbamate; 2-(Fmoc-amino)ethyl bromide; 9-芴甲基 N-(2-溴乙基)氨基甲酸酯; N-Fmoc-2-溴乙胺; N-(2-溴乙基)氨基甲酸芴甲酯; 2-(Fmoc-氨基)乙基溴

Database IDs

• CAS Number: 340187-12-4
• MDL Number: MFCD00797866
• PubChem SID: 24846401; 24886674; 162233565
• PubChem CID: 2759174

CALCULATED PROPERTIES

• Acid pKa: 14.334864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8485546
• LogD (pH = 7.4): 3.8485546
• Log P: 3.8485546
• Molar Refractivity: 86.3254 cm^3
• Polarizability: 34.220196 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (AT); ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C17H16BrNO2

DETAILS

Sigma Aldrich - 74291

Packaging
1 g in poly tube
5 g in poly bottle