Home > Compound List > Compound details
105300-38-7 molecular structure
click picture or here to close

6-fluoro-4H-chromen-4-one

ChemBase ID: 93526
Molecular Formular: C9H5FO2
Molecular Mass: 164.1332032
Monoisotopic Mass: 164.02735762
SMILES and InChIs

SMILES:
o1c2ccc(cc2c(=O)cc1)F
Canonical SMILES:
Fc1ccc2c(c1)c(=O)cco2
InChI:
InChI=1S/C9H5FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
InChIKey:
WHIGSYZUTMYUAX-UHFFFAOYSA-N

Cite this record

CBID:93526 http://www.chembase.cn/molecule-93526.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-4H-chromen-4-one
IUPAC Traditional name
6-fluorochromen-4-one
Synonyms
6-Fluorochromone
6-Fluoro-4H-chromen-4-one
6-Fluorochromone
6-氟色酮
CAS Number
105300-38-7
MDL Number
MFCD03094002
PubChem SID
24878700
162080211
PubChem CID
688892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.237018  H Acceptors
H Donor LogD (pH = 5.5) 1.8121825 
LogD (pH = 7.4) 1.8121825  Log P 1.8121825 
Molar Refractivity 41.5045 cm3 Polarizability 15.3192 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166-169 °C(lit.) expand Show data source
166-169°C expand Show data source
166-169°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
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
Empirical Formula (Hill Notation)
C9H5FO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 543659 external link
Packaging
1, 5 g in glass bottle

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