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20037-37-0 molecular structure
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5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid

ChemBase ID: 144156
Molecular Formular: C10H7BrO4
Molecular Mass: 271.06418
Monoisotopic Mass: 269.9527707
SMILES and InChIs

SMILES:
COc1cc(cc2c1oc(c2)C(=O)O)Br
Canonical SMILES:
COc1cc(Br)cc2c1oc(c2)C(=O)O
InChI:
InChI=1S/C10H7BrO4/c1-14-7-4-6(11)2-5-3-8(10(12)13)15-9(5)7/h2-4H,1H3,(H,12,13)
InChIKey:
OEICZFFUNDGUEF-UHFFFAOYSA-N

Cite this record

CBID:144156 http://www.chembase.cn/molecule-144156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid
IUPAC Traditional name
5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid
Synonyms
5-Bromo-7-methoxy-1-benzofuran-2-carboxylic acid
5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid
CAS Number
20037-37-0
MDL Number
MFCD04352513
PubChem SID
162238373
PubChem CID
3358971

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3358971 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1321042  H Acceptors
H Donor LogD (pH = 5.5) -0.019768372 
LogD (pH = 7.4) -1.1356076  Log P 2.3210347 
Molar Refractivity 56.1188 cm3 Polarizability 22.47931 Å3
Polar Surface Area 59.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C10H7BrO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00224 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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