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82911-71-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:149927 http://www.chembase.cn/molecule-149927.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
82911-71-5
MDL Number
MFCD00074939
Beilstein Number
5359247
PubChem SID
24859971
162244089
PubChem CID
5236567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5236567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.125391  H Acceptors
H Donor LogD (pH = 5.5) 4.5770516 
LogD (pH = 7.4) 4.577052  Log P 4.577052 
Molar Refractivity 109.9295 cm3 Polarizability 40.496143 Å3
Polar Surface Area 66.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178 °C (dec.)(lit.) expand Show data source
178°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C21H15N3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 331538 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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