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901310-02-9 molecular structure
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2-(2,6-dibromophenyl)acetic acid

ChemBase ID: 288203
Molecular Formular: C8H6Br2O2
Molecular Mass: 293.94004
Monoisotopic Mass: 291.87345343
SMILES and InChIs

SMILES:
O=C(O)Cc1c(Br)cccc1Br
Canonical SMILES:
OC(=O)Cc1c(Br)cccc1Br
InChI:
InChI=1S/C8H6Br2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey:
CMKYVLDNDMKQSH-UHFFFAOYSA-N

Cite this record

CBID:288203 http://www.chembase.cn/molecule-288203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,6-dibromophenyl)acetic acid
IUPAC Traditional name
(2,6-dibromophenyl)acetic acid
Synonyms
2-(2,6-Dibromophenyl)acetic acid
CAS Number
901310-02-9
PubChem SID
180673734
PubChem CID
29940514

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD168834 Please log in.
Data Source Data ID
PubChem 29940514 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3603947  H Acceptors
H Donor LogD (pH = 5.5) 0.15703058 
LogD (pH = 7.4) -0.36775854  Log P 3.1484993 
Molar Refractivity 52.6112 cm3 Polarizability 20.527473 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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