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1022091-49-1 molecular structure
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6-bromo-5,7-difluoroquinoline

ChemBase ID: 136640
Molecular Formular: C9H4BrF2N
Molecular Mass: 244.0355664
Monoisotopic Mass: 242.94951757
SMILES and InChIs

SMILES:
c1cc2c(cc(c(c2F)Br)F)nc1
Canonical SMILES:
Fc1cc2ncccc2c(c1Br)F
InChI:
InChI=1S/C9H4BrF2N/c10-8-6(11)4-7-5(9(8)12)2-1-3-13-7/h1-4H
InChIKey:
DUAWZZRBLJDTQC-UHFFFAOYSA-N

Cite this record

CBID:136640 http://www.chembase.cn/molecule-136640.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-5,7-difluoroquinoline
IUPAC Traditional name
6-bromo-5,7-difluoroquinoline
Synonyms
6-Bromo-5,7-difluoroquinoline
6-Bromo-5,7-difluoroquinoline
CAS Number
1022091-49-1
MDL Number
MFCD12828677
PubChem SID
162230910
PubChem CID
45108354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45108354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1842203  LogD (pH = 7.4) 3.1850464 
Log P 3.185057  Molar Refractivity 48.0349 cm3
Polarizability 19.208899 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-92 °C expand Show data source
MSDS Link
Download expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H4BrF2N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 734314 external link
包装
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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