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885271-07-8 molecular structure
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ethyl 8-bromo-6-chloro-2H-chromene-3-carboxylate

ChemBase ID: 812957
Molecular Formular: C12H10BrClO3
Molecular Mass: 317.563
Monoisotopic Mass: 315.95018386
SMILES and InChIs

SMILES:
c1(cc(c2OCC(=Cc2c1)C(=O)OCC)Br)Cl
Canonical SMILES:
CCOC(=O)C1=Cc2c(OC1)c(Br)cc(c2)Cl
InChI:
InChI=1S/C12H10BrClO3/c1-2-16-12(15)8-3-7-4-9(14)5-10(13)11(7)17-6-8/h3-5H,2,6H2,1H3
InChIKey:
OGYSUWAECFNCSR-UHFFFAOYSA-N

Cite this record

CBID:812957 http://www.chembase.cn/molecule-812957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 8-bromo-6-chloro-2H-chromene-3-carboxylate
IUPAC Traditional name
ethyl 8-bromo-6-chloro-2H-chromene-3-carboxylate
Synonyms
8-BROMO-6-CHLORO-2H-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER
CAS Number
885271-07-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33758 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.720604  LogD (pH = 7.4) 3.720604 
Log P 3.720604  Molar Refractivity 69.3389 cm3
Polarizability 26.726398 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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