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93670-19-0 molecular structure
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5-fluoro-2,3-dihydro-1-benzofuran-3-carboxylic acid

ChemBase ID: 803012
Molecular Formular: C9H7FO3
Molecular Mass: 182.1484832
Monoisotopic Mass: 182.0379223
SMILES and InChIs

SMILES:
O1CC(c2cc(ccc12)F)C(=O)O
Canonical SMILES:
OC(=O)C1COc2c1cc(F)cc2
InChI:
InChI=1S/C9H7FO3/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-3,7H,4H2,(H,11,12)
InChIKey:
RUVNVSVZHFURDN-UHFFFAOYSA-N

Cite this record

CBID:803012 http://www.chembase.cn/molecule-803012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2,3-dihydro-1-benzofuran-3-carboxylic acid
IUPAC Traditional name
5-fluoro-2,3-dihydro-1-benzofuran-3-carboxylic acid
Synonyms
5-FLUORO-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID
CAS Number
93670-19-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19642 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19642 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.338721  H Acceptors
H Donor LogD (pH = 5.5) -0.7692314 
LogD (pH = 7.4) -2.04079  Log P 1.376817 
Molar Refractivity 42.1331 cm3 Polarizability 16.10802 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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