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1263285-65-9 molecular structure
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methyl 7-bromo-2H-chromene-3-carboxylate

ChemBase ID: 289033
Molecular Formular: C11H9BrO3
Molecular Mass: 269.09136
Monoisotopic Mass: 267.97350615
SMILES and InChIs

SMILES:
O=C(C1=Cc2c(OC1)cc(Br)cc2)OC
Canonical SMILES:
COC(=O)C1=Cc2c(OC1)cc(cc2)Br
InChI:
InChI=1S/C11H9BrO3/c1-14-11(13)8-4-7-2-3-9(12)5-10(7)15-6-8/h2-5H,6H2,1H3
InChIKey:
WDRUUWPEQBSXRD-UHFFFAOYSA-N

Cite this record

CBID:289033 http://www.chembase.cn/molecule-289033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 7-bromo-2H-chromene-3-carboxylate
IUPAC Traditional name
methyl 7-bromo-2H-chromene-3-carboxylate
Synonyms
Methyl 7-bromo-2H-chromene-3-carboxylate
CAS Number
1263285-65-9
MDL Number
MFCD12965038
PubChem SID
180674564
PubChem CID
46835559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215963 Please log in.
Data Source Data ID
PubChem 46835559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7597513  LogD (pH = 7.4) 2.7597513 
Log P 2.7597513  Molar Refractivity 59.7855 cm3
Polarizability 22.944464 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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