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41177-72-4 molecular structure
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5-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid

ChemBase ID: 101777
Molecular Formular: C9H7BrO3
Molecular Mass: 243.05408
Monoisotopic Mass: 241.95785608
SMILES and InChIs

SMILES:
c1(c2c(cc(c1)Br)CCO2)C(=O)O
Canonical SMILES:
Brc1cc2CCOc2c(c1)C(=O)O
InChI:
InChI=1S/C9H7BrO3/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h3-4H,1-2H2,(H,11,12)
InChIKey:
LEBMKAXASFPSFA-UHFFFAOYSA-N

Cite this record

CBID:101777 http://www.chembase.cn/molecule-101777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid
IUPAC Traditional name
5-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid
Synonyms
5-Bromo-2,3-dihydrobenzo[b]furan-7-carboxylic Acid
CAS Number
41177-72-4
MDL Number
MFCD00191391
PubChem SID
162087614
PubChem CID
2794797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2794797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.555302  H Acceptors
H Donor LogD (pH = 5.5) 0.3433493 
LogD (pH = 7.4) -1.076322  Log P 2.2817986 
Molar Refractivity 50.7098 cm3 Polarizability 19.204874 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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