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335642-99-4 molecular structure
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3-bromo-4-(4-chlorophenyl)pyridine

ChemBase ID: 92041
Molecular Formular: C11H7BrClN
Molecular Mass: 268.53698
Monoisotopic Mass: 266.94503891
SMILES and InChIs

SMILES:
n1cc(c(cc1)c1ccc(cc1)Cl)Br
Canonical SMILES:
Clc1ccc(cc1)c1ccncc1Br
InChI:
InChI=1S/C11H7BrClN/c12-11-7-14-6-5-10(11)8-1-3-9(13)4-2-8/h1-7H
InChIKey:
JERVDTADAZZTBY-UHFFFAOYSA-N

Cite this record

CBID:92041 http://www.chembase.cn/molecule-92041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-(4-chlorophenyl)pyridine
IUPAC Traditional name
3-bromo-4-(4-chlorophenyl)pyridine
Synonyms
3-Bromo-4-(4'-chlorophenyl)pyridine
CAS Number
335642-99-4
MDL Number
MFCD06659970
PubChem SID
162078739
PubChem CID
21789338

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 21789338 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7695706  LogD (pH = 7.4) 3.7755196 
Log P 3.7755961  Molar Refractivity 61.4649 cm3
Polarizability 24.938543 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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