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71337-53-6 molecular structure
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3,5-dibromo-2-{[(2E)-4-(2,4-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxy}benzoic acid

ChemBase ID: 130540
Molecular Formular: C18H8Br4O8
Molecular Mass: 671.86732
Monoisotopic Mass: 667.69526522
SMILES and InChIs

SMILES:
c1c(cc(c(c1C(=O)O)OC(=O)/C=C/C(=O)Oc1c(cc(cc1Br)Br)C(=O)O)Br)Br
Canonical SMILES:
O=C(Oc1c(Br)cc(cc1C(=O)O)Br)/C=C/C(=O)Oc1c(Br)cc(cc1C(=O)O)Br
InChI:
InChI=1S/C18H8Br4O8/c19-7-3-9(17(25)26)15(11(21)5-7)29-13(23)1-2-14(24)30-16-10(18(27)28)4-8(20)6-12(16)22/h1-6H,(H,25,26)(H,27,28)/b2-1+
InChIKey:
INZBQWPDNWVYFR-OWOJBTEDSA-N

Cite this record

CBID:130540 http://www.chembase.cn/molecule-130540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dibromo-2-{[(2E)-4-(2,4-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxy}benzoic acid
IUPAC Traditional name
3,5-dibromo-2-{[(2E)-4-(2,4-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxy}benzoic acid
Synonyms
Bis(3,5-dibromosalicyl) fumarate
双(3,5-二溴水杨基)延胡索酸酯
CAS Number
71337-53-6
MDL Number
MFCD03547939
PubChem SID
24893223
162224818
PubChem CID
5997029

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 5997029 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8107715  H Acceptors
LogD (pH = 5.5) 1.7042683  LogD (pH = 7.4) -0.49579656 
Molar Refractivity 118.704 cm3 Polarizability 45.66956 Å3
Polar Surface Area 127.2 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Log P 6.4236336 
H Donor

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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