PBDB-T-F CAS#: 1802013-83-7; 凯望编码 (ChemWhat Code): 1491034

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

Identification

英文名PBDB-T-F
IUPAC Name4-butan-2-yl-2,5-dimethylphenol;4-butan-2-yl-2,6-dimethylphenol;4-butan-2-yl-2-methylphenol;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol
分子结构Structure of PBDB-T-F CAS 1802013-83-7
CAS编号 1802013-83-7
别名1802013-83-7
4-Butan-2-yl-2,5-dimethylphenol;4-butan-2-yl-2,6-dimethylphenol;4-butan-2-yl-2-methylphenol;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol
4-butan-2-yl-2,5-dimethylphenol
分子式C76H110O7
分子量1135.7
InChIInChI=1S/2C12H18O.2C11H16O.3C10H14O/c1-5-8(2)11-6-10(4)12(13)7-9(11)3;1-5-8(2)11-6-9(3)12(13)10(4)7-11;2*1-4-8(2)10-5-6-11(12)9(3)7-10;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-8(2)9-6-4-5-7-10(9)11/h2*6-8,13H,5H2,1-4H3;2*5-8,12H,4H2,1-3H3;3*4-8,11H,3H2,1-2H3
InChI KeySGWBYTCMEXVSFE-UHFFFAOYSA-N
SMILESCCCC(C)C1=CC=C(C=C1)O.CCC(C)C1=CC(=CC=C1)O.CCC(C)C1=CC(=C(C=C1)O)C.CCC(C)C1=CC(=C(C=C1)O)C.CCC(C)C1=CC=CC=C1O.CCC(C)C1=CC(=C(C(=C1)C)O)C.CCC(C)C1=C(C=C(C(=C1)C)O)C

Physical Data

AppearanceWhite powder

Spectra

No data available

Route of Synthesis (ROS)

No data available

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 Life2 years
Market Price
Druglikeness
Lipinski rules component
分子量1249.94
logP22.546
HBA2
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)260.06
Rotatable Bond (RotB)29
Matching Veber Rules0
Use Pattern
Commonly used as OPV materials and intermediates.

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