Home > Compound List > Compound details
934558-31-3 molecular structure
click picture or here to close

2-(4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

ChemBase ID: 77164
Molecular Formular: C13H19BO3
Molecular Mass: 234.09916
Monoisotopic Mass: 234.14272487
SMILES and InChIs

SMILES:
O(c1ccc(cc1)B1OC(CC(O1)(C)C)C)C
Canonical SMILES:
COc1ccc(cc1)B1OC(C)CC(O1)(C)C
InChI:
InChI=1S/C13H19BO3/c1-10-9-13(2,3)17-14(16-10)11-5-7-12(15-4)8-6-11/h5-8,10H,9H2,1-4H3
InChIKey:
LXPXXDGLEYPUQK-UHFFFAOYSA-N

Cite this record

CBID:77164 http://www.chembase.cn/molecule-77164.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
IUPAC Traditional name
2-(4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
Synonyms
2-(4-Methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
4-(4,4,6-Trimethyl-1,3,2-dioxaborinan-2-yl)anisole
4-Methoxybenzeneboronic acid, hexylene glycol ester
CAS Number
934558-31-3
MDL Number
MFCD08436974
PubChem SID
162042038
PubChem CID
44118745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR14175 external link Add to cart Please log in.
Data Source Data ID
PubChem 44118745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6216  LogD (pH = 7.4) 3.6216 
Log P 3.6216  Molar Refractivity 62.4035 cm3
Polarizability 26.516562 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon 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