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117738-75-7 molecular structure
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4-bromo-3,5-dichlorobenzoic acid

ChemBase ID: 291998
Molecular Formular: C7H3BrCl2O2
Molecular Mass: 269.90752
Monoisotopic Mass: 267.8693467
SMILES and InChIs

SMILES:
O=C(O)c1cc(Cl)c(Br)c(Cl)c1
Canonical SMILES:
OC(=O)c1cc(Cl)c(c(c1)Cl)Br
InChI:
InChI=1S/C7H3BrCl2O2/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2H,(H,11,12)
InChIKey:
KVYHYUJRKYXVRG-UHFFFAOYSA-N

Cite this record

CBID:291998 http://www.chembase.cn/molecule-291998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3,5-dichlorobenzoic acid
IUPAC Traditional name
4-bromo-3,5-dichlorobenzoic acid
Synonyms
4-Bromo-3,5-dichlorobenzoic acid
CAS Number
117738-75-7
MDL Number
MFCD14704247
PubChem SID
180677529
PubChem CID
302949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239585 Please log in.
Data Source Data ID
PubChem 302949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6918201  H Acceptors
H Donor LogD (pH = 5.5) 1.8009615 
LogD (pH = 7.4) 0.2989203  Log P 3.6076708 
Molar Refractivity 50.5466 cm3 Polarizability 19.629883 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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