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25181-66-2 molecular structure
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2-(2-bromo-4-methylphenoxy)acetic acid

ChemBase ID: 21700
Molecular Formular: C9H9BrO3
Molecular Mass: 245.06996
Monoisotopic Mass: 243.97350615
SMILES and InChIs

SMILES:
c1(c(OCC(=O)O)ccc(c1)C)Br
Canonical SMILES:
OC(=O)COc1ccc(cc1Br)C
InChI:
InChI=1S/C9H9BrO3/c1-6-2-3-8(7(10)4-6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey:
SIAQBSDQFZWINQ-UHFFFAOYSA-N

Cite this record

CBID:21700 http://www.chembase.cn/molecule-21700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromo-4-methylphenoxy)acetic acid
IUPAC Traditional name
2-bromo-4-methylphenoxyacetic acid
Synonyms
(2-bromo-4-methylphenoxy)acetic acid
2-(2-Bromo-4-methylphenoxy)acetic acid
CAS Number
25181-66-2
MDL Number
MFCD00029787
PubChem SID
160985007
PubChem CID
334083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 334083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7601533  H Acceptors
H Donor LogD (pH = 5.5) -0.099578045 
LogD (pH = 7.4) -0.9213054  Log P 2.5757318 
Molar Refractivity 51.2698 cm3 Polarizability 19.923023 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
130 - 132°C expand Show data source
Hydrophobicity(logP)
2.622 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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