Home > Compound List > Compound details
877397-65-4 molecular structure
click picture or here to close

(1S)-1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol

ChemBase ID: 797702
Molecular Formular: C8H7Cl2FO
Molecular Mass: 209.0449832
Monoisotopic Mass: 207.98579842
SMILES and InChIs

SMILES:
[C@@H](C)(O)c1c(c(ccc1Cl)F)Cl
Canonical SMILES:
C[C@@H](c1c(Cl)ccc(c1Cl)F)O
InChI:
InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3/t4-/m0/s1
InChIKey:
JAOYKRSASYNDGH-BYPYZUCNSA-N

Cite this record

CBID:797702 http://www.chembase.cn/molecule-797702.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol
IUPAC Traditional name
(1S)-1-(2,6-dichloro-3-fluorophenyl)ethanol
Synonyms
(S)-1-(2,6-Dichloro-3-fluoro-phenyl)-ethanol
(S)-1-(2,6-dichloro-3-fluorophenyl)ethanol
CAS Number
877397-65-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.2173605  H Acceptors
H Donor LogD (pH = 5.5) 2.9732623 
LogD (pH = 7.4) 2.9732623  Log P 2.9732623 
Molar Refractivity 47.1187 cm3 Polarizability 18.207401 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle