1H-1,2,3-benzotriazol-1-yl 9H-fluoren-9-ylmethyl carbonate

• ChemBase ID: 149927
• Molecular Formular: C21H15N3O3
• Molecular Mass: 357.3621
• Monoisotopic Mass: 357.11134136
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)On1c2ccccc2nn1
• Canonical SMILES: O=C(On1nnc2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H15N3O3/c25-21(27-24-20-12-6-5-11-19(20)22-23-24)26-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-12,18H,13H2
• InChIKey: KNSPZTVPSAKHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazol-1-yl 9H-fluoren-9-ylmethyl carbonate
• IUPAC Traditional name: 1,2,3-benzotriazol-1-yl 9H-fluoren-9-ylmethyl carbonate
• Synonyms: 9-Fluorenylmethyl 1H-benzotriazol-1-yl carbonate; 1-(Fmoc-oxy)-1H-benzotriazole; Fmoc-OBt; Benzotriazol-1-yl 9-fluorenylmethyl carbonate; 9-Fluorenylmethyl 1-benzotriazolyl carbonate; 苯并三唑-1-基9-芴基甲基碳酸酯; 9-芴基甲基1-苯并三唑基碳酸酯

Database IDs

• CAS Number: 82911-71-5
• MDL Number: MFCD00074939
• Beilstein Number: 5359247
• PubChem SID: 162244089; 24859971
• PubChem CID: 5236567

CALCULATED PROPERTIES

• Acid pKa: 17.125391
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5770516
• LogD (pH = 7.4): 4.577052
• Log P: 4.577052
• Molar Refractivity: 109.9295 cm^3
• Polarizability: 40.496143 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 °C (dec.)(lit.); 178°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C21H15N3O3

DETAILS

Sigma Aldrich - 331538

Packaging
5 g in glass bottle