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32246-20-1 molecular structure
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5-bromo-2,4-dimethoxybenzoic acid

ChemBase ID: 139481
Molecular Formular: C9H9BrO4
Molecular Mass: 261.06936
Monoisotopic Mass: 259.96842077
SMILES and InChIs

SMILES:
COc1cc(c(cc1C(=O)O)Br)OC
Canonical SMILES:
COc1cc(OC)c(cc1C(=O)O)Br
InChI:
InChI=1S/C9H9BrO4/c1-13-7-4-8(14-2)6(10)3-5(7)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey:
WOPJFSQYDOHZMK-UHFFFAOYSA-N

Cite this record

CBID:139481 http://www.chembase.cn/molecule-139481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2,4-dimethoxybenzoic acid
IUPAC Traditional name
5-bromo-2,4-dimethoxybenzoic acid
Synonyms
5-Bromo-2,4-dimethoxybenzoic acid
5-溴-2,4-二甲氧基苯甲酸
CAS Number
32246-20-1
MDL Number
MFCD05865172
PubChem SID
24881471
162233729
PubChem CID
13505097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
593788 external link Add to cart Please log in.
Data Source Data ID
PubChem 13505097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.87551  H Acceptors
H Donor LogD (pH = 5.5) 0.45493022 
LogD (pH = 7.4) -1.1418327  Log P 2.0842388 
Molar Refractivity 53.8634 cm3 Polarizability 20.735245 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198-202 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
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
97% expand Show data source
Linear Formula
BrC6H2(OCH3)2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 593788 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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