Home > Compound List > Compound details
1176-74-5 molecular structure
click picture or here to close

ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

ChemBase ID: 152459
Molecular Formular: C22H14Br4O4
Molecular Mass: 661.96016
Monoisotopic Mass: 657.76255693
SMILES and InChIs

SMILES:
CCOC(=O)c1ccccc1/C(=C\1/C=C(C(=O)C(=C1)Br)Br)/c1cc(c(c(c1)Br)O)Br
Canonical SMILES:
CCOC(=O)c1ccccc1/C(=C/1\C=C(Br)C(=O)C(=C1)Br)/c1cc(Br)c(c(c1)Br)O
InChI:
InChI=1S/C22H14Br4O4/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12/h3-10,27H,2H2,1H3
InChIKey:
SQFXATUXPUCFFO-UHFFFAOYSA-N

Cite this record

CBID:152459 http://www.chembase.cn/molecule-152459.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
IUPAC Traditional name
ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
Synonyms
3′,3″,5′,5″-Tetrabromophenolphthalein ethyl ester
TBPE
3′,3″,5′,5″-Tetrabromophenolphthaleinethyl ester
Chromoionophore VIII
3′,3″,5′,5″-四溴酚酞乙酯
3′,3″,5′,5″-四溴酚酞乙酯
生色离子载体 VIII
CAS Number
1176-74-5
EC Number
214-645-2
MDL Number
MFCD00066387
Beilstein Number
2228548
PubChem SID
162246604
24856421
24888768
PubChem CID
92873

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.1935096  H Acceptors
H Donor LogD (pH = 5.5) 7.0816946 
LogD (pH = 7.4) 5.980298  Log P 7.1610975 
Molar Refractivity 143.3003 cm3 Polarizability 49.892185 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
for microscopy expand Show data source
Selectophore™ expand Show data source
Empirical Formula (Hill Notation)
C22H14Br4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 86778 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 27098 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
H+-selective chromoionophore employed in combination with ETH 157 (Fluka 71733) for the detn. of ammonia in air1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

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