Home > Compound List > Compound details
957061-13-1 molecular structure
click picture or here to close

2-[4-(3-bromopropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 92146
Molecular Formular: C15H22BBrO3
Molecular Mass: 341.04838
Monoisotopic Mass: 340.08453696
SMILES and InChIs

SMILES:
O1C(C(OB1c1ccc(cc1)OCCCBr)(C)C)(C)C
Canonical SMILES:
BrCCCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C15H22BBrO3/c1-14(2)15(3,4)20-16(19-14)12-6-8-13(9-7-12)18-11-5-10-17/h6-9H,5,10-11H2,1-4H3
InChIKey:
YSXHRXGAAAOXSO-UHFFFAOYSA-N

Cite this record

CBID:92146 http://www.chembase.cn/molecule-92146.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(3-bromopropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[4-(3-bromopropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-[4-(3-Bromopropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-(3-Bromopropoxy)benzeneboronic acid, pinacol ester 98%
2-(4-(3-Bromopropoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CAS Number
957061-13-1
MDL Number
MFCD09258657
PubChem SID
162078844
PubChem CID
44119764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4667  LogD (pH = 7.4) 4.4667 
Log P 4.4667  Molar Refractivity 79.3685 cm3
Polarizability 32.833736 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle