Home > Compound List > Compound details
81718-76-5 molecular structure
click picture or here to close

5-fluoro-3-methyl-1-benzofuran-2-carboxylic acid

ChemBase ID: 17548
Molecular Formular: C10H7FO3
Molecular Mass: 194.1591832
Monoisotopic Mass: 194.0379223
SMILES and InChIs

SMILES:
c12c(oc(c1C)C(=O)O)ccc(c2)F
Canonical SMILES:
Fc1ccc2c(c1)c(C)c(o2)C(=O)O
InChI:
InChI=1S/C10H7FO3/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey:
GMIDGDXRCTUPNM-UHFFFAOYSA-N

Cite this record

CBID:17548 http://www.chembase.cn/molecule-17548.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-3-methyl-1-benzofuran-2-carboxylic acid
IUPAC Traditional name
5-fluoro-3-methyl-1-benzofuran-2-carboxylic acid
Synonyms
5-Fluoro-3-methyl-benzofuran-2-carboxylic acid
5-Fluoro-3-methyl-1-benzofuran-2-carboxylic acid
CAS Number
81718-76-5
MDL Number
MFCD04448734
PubChem SID
160980855
PubChem CID
2144727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2144727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9399822  H Acceptors
H Donor LogD (pH = 5.5) -0.1508753 
LogD (pH = 7.4) -1.1152203  Log P 2.3660765 
Molar Refractivity 47.2904 cm3 Polarizability 18.511517 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
221 - 223°C expand Show data source
Partition Coefficient
1.847 expand Show data source
Hydrophobicity(logP)
2.86 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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle