(9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate CAS#: 156939-62-7; ChemWhat Code: 446414

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name(9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate
IUPAC Name9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate
Molecular StructureStructure of 9H-fluoren-9-yl)methyl 2-oxoethylcarbamate CAS 156939-62-7
CAS Registry Number 156939-62-7
EINECS NumberNo data available
MDL NumberMFCD11519176
Beilstein Registry NumberNo data available
Synonyms(9H-fluoren-9-yl)methyl(2-oxoethyl)carbamate2-(N-(9-fluorenylmethoxycarbonyl)amino)acetaldehydeN-(9-fluorenylmethoxycarbonyl)-2-aminoacetaldehydeN-(9-fluorenylmethoxycarbonyl)aminoacetaldehydeN-fluoren-9-ylmethoxycarbonylaminoacetaldehyde(9H-fluoren-9-yl)methyl (2-oxoethyl)carbamate9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate
Molecular FormulaC17H15NO3
Molecular Weight281.306
InChIInChI=1S/C17H15NO3/c19-10-9-18-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16H,9,11H2,(H,18,20)
InChI KeyDBTMQODRSDEGRZ-UHFFFAOYSA-N
Canonical SMILESC1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC=O
Patent Information
No data available

Physical Data

AppearanceWhite or off-white powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
141 – 143
118 – 120
124 – 126

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1400
Chemical shifts13CCDCl3300
Chemical shifts, Spectrum1Hchloroform-d1300
Chemical shifts, Spectrum13Cchloroform-d175
(9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate CAS#: 156939-62-7 NMRHNMR of 9H-fluoren-9-yl)methyl 2-oxoethylcarbamate CAS 156939-62-7
Description (Mass Spectrometry)
HRMS (High resolution mass spectrometry), ESI (Electrospray ionisation), Spectrum
ESI (Electrospray ionisation), Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of (9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate CAS 156939-62-7
Route of Synthesis (ROS) of (9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate CAS 156939-62-7Route of Synthesis (ROS) of (9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate CAS 156939-62-7
ConditionsYield
With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.333333h;89%
With lithium aluminium tetrahydride In tetrahydrofuran; N,N-dimethyl-formamide85%
With lithium aluminium tetrahydride In diethyl ether72%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalDanger
GHS Hazard StatementsH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
SDS DownloadEnglish Version

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageStore below 8°C for long time, in container tightly sealed; Protect from light and moisture.
Shelf Life1 year
Market PriceUSD 18/g
Druglikeness
Lipinski rules component
Molecular Weight281.311
logP2.953
HBA4
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)55.4
Rotatable Bond (RotB)6
Matching Veber Rules2
Use Pattern
(9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate CAS#: 156939-62-7 often used as an amino acid.

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