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111141-02-7 molecular structure
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7-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 96782
Molecular Formular: C10H7F3O2
Molecular Mass: 216.1565896
Monoisotopic Mass: 216.03981412
SMILES and InChIs

SMILES:
O1c2cc(ccc2C(=O)CC1)C(F)(F)F
Canonical SMILES:
O=C1CCOc2c1ccc(c2)C(F)(F)F
InChI:
InChI=1S/C10H7F3O2/c11-10(12,13)6-1-2-7-8(14)3-4-15-9(7)5-6/h1-2,5H,3-4H2
InChIKey:
BDGGJAUEQDZWRC-UHFFFAOYSA-N

Cite this record

CBID:96782 http://www.chembase.cn/molecule-96782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
7-(trifluoromethyl)-2,3-dihydro-1-benzopyran-4-one
Synonyms
2,3-Dihydro-7-(trifluoromethyl)-4H-chromen-4-one
7-(Trifluoromethyl)chroman-4-one
CAS Number
111141-02-7
MDL Number
MFCD09998165
PubChem SID
162083430
PubChem CID
13953821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13953821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.370889  H Acceptors
H Donor LogD (pH = 5.5) 2.1894124 
LogD (pH = 7.4) 2.1894124  Log P 2.1894124 
Molar Refractivity 47.038 cm3 Polarizability 17.128002 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)
Flash Point
>110°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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