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75487-84-2 molecular structure
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6-fluoro-2-methyl-4H-chromen-4-one

ChemBase ID: 152996
Molecular Formular: C10H7FO2
Molecular Mass: 178.1597832
Monoisotopic Mass: 178.04300768
SMILES and InChIs

SMILES:
Cc1cc(=O)c2cc(ccc2o1)F
Canonical SMILES:
Fc1ccc2c(c1)c(=O)cc(o2)C
InChI:
InChI=1S/C10H7FO2/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-5H,1H3
InChIKey:
AAJQKJFTPTZHSW-UHFFFAOYSA-N

Cite this record

CBID:152996 http://www.chembase.cn/molecule-152996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-2-methyl-4H-chromen-4-one
IUPAC Traditional name
6-fluoro-2-methylchromen-4-one
Synonyms
6-Fluoro-2-methylchromone
6-氟-2-甲基色酮
CAS Number
75487-84-2
MDL Number
MFCD03701513
PubChem SID
24878710
162247137
PubChem CID
3345946

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
543772 external link Add to cart Please log in.
Data Source Data ID
PubChem 3345946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.301179  H Acceptors
H Donor LogD (pH = 5.5) 2.0142553 
LogD (pH = 7.4) 2.0142553  Log P 2.0142553 
Molar Refractivity 47.3236 cm3 Polarizability 17.14515 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
100-104 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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)
C10H7FO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 543772 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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