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1228666-38-3 molecular structure
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3-(2-chloro-5-fluoropyridin-3-yl)propan-1-ol

ChemBase ID: 51591
Molecular Formular: C8H9ClFNO
Molecular Mass: 189.6145632
Monoisotopic Mass: 189.03566981
SMILES and InChIs

SMILES:
c1(c(ncc(c1)F)Cl)CCCO
Canonical SMILES:
OCCCc1cc(F)cnc1Cl
InChI:
InChI=1S/C8H9ClFNO/c9-8-6(2-1-3-12)4-7(10)5-11-8/h4-5,12H,1-3H2
InChIKey:
KMOGHFQZGPOKEM-UHFFFAOYSA-N

Cite this record

CBID:51591 http://www.chembase.cn/molecule-51591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chloro-5-fluoropyridin-3-yl)propan-1-ol
IUPAC Traditional name
3-(2-chloro-5-fluoropyridin-3-yl)propan-1-ol
Synonyms
3-(2-Chloro-5-fluoropyridin-3-yl)propan-1-ol
3-(2-Chloro-5-fluoropyridin-3-yl)propan-1-ol
CAS Number
1228666-38-3
MDL Number
MFCD16628227
PubChem SID
162056354
PubChem CID
49761579

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.963231  H Acceptors
H Donor LogD (pH = 5.5) 1.6883771 
LogD (pH = 7.4) 1.6883773  Log P 1.6883773 
Molar Refractivity 46.1555 cm3 Polarizability 17.19312 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
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H9ClFNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000131 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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