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35578-47-3 molecular structure
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bis(4-bromophenyl)ethane-1,2-dione

ChemBase ID: 88425
Molecular Formular: C14H8Br2O2
Molecular Mass: 368.02012
Monoisotopic Mass: 365.8891035
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)Br)C(=O)c1ccc(cc1)Br
Canonical SMILES:
O=C(C(=O)c1ccc(cc1)Br)c1ccc(cc1)Br
InChI:
InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKey:
NYCBYBDDECLFPE-UHFFFAOYSA-N

Cite this record

CBID:88425 http://www.chembase.cn/molecule-88425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(4-bromophenyl)ethane-1,2-dione
IUPAC Traditional name
bis(4-bromophenyl)ethane-1,2-dione
Synonyms
4,4′-Dibromobenzil
1,2-Bis(4-bromophenyl)ethane-1,2-dione
4,4'-Dibromobenzil
4,4'-Dibromodibenzoyl
4,4'-Dibromobenzil
4,4′-二溴联苯酰
4,4'-二溴苯偶酰
CAS Number
35578-47-3
EC Number
252-628-1
MDL Number
MFCD00000104
PubChem SID
24859711
162075383
PubChem CID
96430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.782232  LogD (pH = 7.4) 4.782232 
Log P 4.782232  Molar Refractivity 77.3184 cm3
Polarizability 29.401342 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
224-226 °C(lit.) expand Show data source
224-226°C expand Show data source
224-226°C expand Show data source
Storage Warning
Irritant 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
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... ACHE(43), BCHE(590), CES1(1066) expand Show data source
Purity
90% expand Show data source
97% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
BrC6H4COCOC6H4Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 328057 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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