2,2-dimethyl-1,3-bis(4-bromophenyl)propane-1,3-dione CAS#: 155886-75-2; 凯望编码 (ChemWhat Code): 1491039

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

Identification

英文名2,2-dimethyl-1,3-bis(4-bromophenyl)propane-1,3-dione
IUPAC Name1,3-bis(4-bromophenyl)-2,2-dimethylpropane-1,3-dione
分子结构Structure of 1,3-Propanedione, 1,3-bis(4-bromophenyl)-2,2-dimethyl- CAS 155886-75-2
CAS编号 155886-75-2
分子式C17H14Br2O2
分子量410.1
InChIInChI=1S/C17H14Br2O2/c1-17(2,15(20)11-3-7-13(18)8-4-11)16(21)12-5-9-14(19)10-6-12/h3-10H,1-2H3 
InChI KeyCUSPBRWUGTVRNKJA-UHFFFAOYSA-N
SMILESCC(C)(C(=O)C1=CC=C(C=C1)Br)C(=O)C2=CC=C(C=C2)Br 

Physical Data

AppearanceWhite powder
Melting Point, °C Solvent (Melting Point)
146 – 147methanol

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1100
Chemical shifts1HCDCl3
Chemical shifts13CCDCl3
Spin-spin coupling constantsCDCl3
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
BandsKBr

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2,2-dimethyl-1,3-bis(4-bromophenyl)propane-1,3-dione CAS 155886-75-2
Route of Synthesis (ROS) of 2,2-dimethyl-1,3-bis(4-bromophenyl)propane-1,3-dione CAS 155886-75-2
ConditionsYield
With hydrazine hydrate In chloroform at 60℃; for 19h; Inert atmosphere;97%
With hydrazine hydrate In chloroform for 6h; Heating;87%

Safety and Hazards

GHS Hazard StatementsNot Classified

Source: European Chemicals Agency (ECHA)
License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database


Other Data

TransportationUnder the room temperature and away from light
HS Code
StorageUnder the room temperature and away from light
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
分子量410.105
logP6.179
HBA2
HBD0
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)34.14
Rotatable Bond (RotB)4
Matching Veber Rules2
Use Pattern
Commonly used as IVD raw materials

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