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874649-82-8 molecular structure
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methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate

ChemBase ID: 168977
Molecular Formular: C11H11FO3
Molecular Mass: 210.2016432
Monoisotopic Mass: 210.06922243
SMILES and InChIs

SMILES:
c1c(cc2c(c1)OC(CC2)C(=O)OC)F
Canonical SMILES:
COC(=O)C1CCc2c(O1)ccc(c2)F
InChI:
InChI=1S/C11H11FO3/c1-14-11(13)10-4-2-7-6-8(12)3-5-9(7)15-10/h3,5-6,10H,2,4H2,1H3
InChIKey:
QAYAXMIKHJVIJM-UHFFFAOYSA-N

Cite this record

CBID:168977 http://www.chembase.cn/molecule-168977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
IUPAC Traditional name
methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
Synonyms
Methyl 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
rac-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic Acid Methyl Ester
Methyl 6-fluorochroman-2-carboxylate
CAS Number
874649-82-8
MDL Number
MFCD09701969
PubChem SID
162263109
PubChem CID
18614917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18614917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2785673  LogD (pH = 7.4) 2.2785673 
Log P 2.2785673  Molar Refractivity 51.2472 cm3
Polarizability 19.980919 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F591015 external link
Intermediate in the preparation of hydroxylated Nebivolol metabolites.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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