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77228-66-1 molecular structure
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2-(2-bromo-4-chlorophenoxy)acetic acid

ChemBase ID: 21682
Molecular Formular: C8H6BrClO3
Molecular Mass: 265.48844
Monoisotopic Mass: 263.91888373
SMILES and InChIs

SMILES:
c1(cc(ccc1OCC(=O)O)Cl)Br
Canonical SMILES:
OC(=O)COc1ccc(cc1Br)Cl
InChI:
InChI=1S/C8H6BrClO3/c9-6-3-5(10)1-2-7(6)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey:
IQFPVGBBDOCAMI-UHFFFAOYSA-N

Cite this record

CBID:21682 http://www.chembase.cn/molecule-21682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromo-4-chlorophenoxy)acetic acid
IUPAC Traditional name
2-bromo-4-chlorophenoxyacetic acid
Synonyms
2-(2-Bromo-4-chlorophenoxy)acetic acid
(2-Bromo-4-chloro-phenoxy)-acetic acid
CAS Number
77228-66-1
MDL Number
MFCD03613709
PubChem SID
160984989
PubChem CID
730302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 730302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4020123  H Acceptors
H Donor LogD (pH = 5.5) -0.29517263 
LogD (pH = 7.4) -0.8485963  Log P 2.6663551 
Molar Refractivity 51.0334 cm3 Polarizability 20.18311 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123 - 125°C expand Show data source
Hydrophobicity(logP)
2.885 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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