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1211531-97-3 molecular structure
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(5-bromo-2-chloropyridin-4-yl)methanol

ChemBase ID: 58876
Molecular Formular: C6H5BrClNO
Molecular Mass: 222.467
Monoisotopic Mass: 220.92430347
SMILES and InChIs

SMILES:
C(O)c1cc(ncc1Br)Cl
Canonical SMILES:
OCc1cc(Cl)ncc1Br
InChI:
InChI=1S/C6H5BrClNO/c7-5-2-9-6(8)1-4(5)3-10/h1-2,10H,3H2
InChIKey:
OFGOXDSEEYDXQV-UHFFFAOYSA-N

Cite this record

CBID:58876 http://www.chembase.cn/molecule-58876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-bromo-2-chloropyridin-4-yl)methanol
IUPAC Traditional name
(5-bromo-2-chloropyridin-4-yl)methanol
Synonyms
(5-Bromo-2-chloropyridin-4-yl)methanol
CAS Number
1211531-97-3
MDL Number
MFCD11847347
PubChem SID
162063639
PubChem CID
53401482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53401482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.463737  H Acceptors
H Donor LogD (pH = 5.5) 1.5811979 
LogD (pH = 7.4) 1.5811981  Log P 1.5811981 
Molar Refractivity 44.2059 cm3 Polarizability 16.845444 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
WATER REACTIVE expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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