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850589-38-7 molecular structure
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{[4-(carbonochloridoyl)-3-chlorophenyl]boranyl}carbonyl [4-(carbonochloridoyl)-3-chlorophenyl]boranecarboxylate

ChemBase ID: 810436
Molecular Formular: C16H8B2Cl4O5
Molecular Mass: 443.66572
Monoisotopic Mass: 441.93119488
SMILES and InChIs

SMILES:
B(C(=O)OC(=O)Bc1cc(c(cc1)C(=O)Cl)Cl)c1cc(c(cc1)C(=O)Cl)Cl
Canonical SMILES:
O=C(Bc1ccc(c(c1)Cl)C(=O)Cl)OC(=O)Bc1ccc(c(c1)Cl)C(=O)Cl
InChI:
InChI=1S/C16H8B2Cl4O5/c19-11-5-7(1-3-9(11)13(21)23)17-15(25)27-16(26)18-8-2-4-10(14(22)24)12(20)6-8/h1-6,17-18H
InChIKey:
SSSYUVQNAOHBEF-UHFFFAOYSA-N

Cite this record

CBID:810436 http://www.chembase.cn/molecule-810436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[4-(carbonochloridoyl)-3-chlorophenyl]boranyl}carbonyl [4-(carbonochloridoyl)-3-chlorophenyl]boranecarboxylate
IUPAC Traditional name
{[4-(carbonochloridoyl)-3-chlorophenyl]boranyl}carbonyl [4-(carbonochloridoyl)-3-chlorophenyl]boranecarboxylate
Synonyms
3-CHLORO-4-CHLOROCARBONYLPHENYLBORONIC ANHYDRIDE
CAS Number
850589-38-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29019 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29019 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.2518  LogD (pH = 7.4) 6.2518 
Log P 6.2518  Molar Refractivity 95.623 cm3
Polarizability 39.854538 Å3 Polar Surface Area 77.51 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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