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877397-65-4 molecular structure
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(1S)-1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol

ChemBase ID: 52944
Molecular Formular: C8H7Cl2FO
Molecular Mass: 209.0449832
Monoisotopic Mass: 207.98579842
SMILES and InChIs

SMILES:
c1cc(c(c(c1Cl)[C@H](C)O)Cl)F
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:52944 http://www.chembase.cn/molecule-52944.html

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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-fluorophenyl)ethanol
(1S)-1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol
(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol
(1S)-1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol 30:70 (R:S)
CAS Number
877397-65-4
MDL Number
MFCD09863793
PubChem SID
162057707
PubChem CID
11557536

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

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.982 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>99% ee expand Show data source
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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