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314075-09-7 molecular structure
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ammonium tetrakis(4-methoxyphenyl)boranuide hydrate

ChemBase ID: 149538
Molecular Formular: C28H34BNO5
Molecular Mass: 475.38426
Monoisotopic Mass: 475.25300359
SMILES and InChIs

SMILES:
[B-](c1ccc(cc1)OC)(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC.[NH4+].O
Canonical SMILES:
COc1ccc(cc1)[B-](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC.[NH4+].O
InChI:
InChI=1S/C28H28BO4.H3N.H2O/c1-30-25-13-5-21(6-14-25)29(22-7-15-26(31-2)16-8-22,23-9-17-27(32-3)18-10-23)24-11-19-28(33-4)20-12-24;;/h5-20H,1-4H3;1H3;1H2/q-1;;/p+1
InChIKey:
PACUGZVYJCUKSM-UHFFFAOYSA-O

Cite this record

CBID:149538 http://www.chembase.cn/molecule-149538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ammonium tetrakis(4-methoxyphenyl)boranuide hydrate
IUPAC Traditional name
ammonium tetrakis(4-methoxyphenyl)boranuide hydrate
Synonyms
Ammonium tetrakis(4-methoxyphenyl)borate hydrate
四(4-甲氧基苯基)硼酸铵 水合物
CAS Number
314075-09-7
MDL Number
MFCD01321234
PubChem SID
162243703
24869071
PubChem CID
71311418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
455458 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.898  LogD (pH = 7.4) 4.898 
Log P 4.898  Molar Refractivity 127.75 cm3
Polarizability 51.68408 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Linear Formula
NH4B(C6H4OCH3)4 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 455458 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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