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126534-31-4 molecular structure
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(1S)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol

ChemBase ID: 280515
Molecular Formular: C8H7Cl3O
Molecular Mass: 225.49958
Monoisotopic Mass: 223.95624788
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Cl)Cl)[C@H](O)CCl
Canonical SMILES:
ClC[C@H](c1ccc(cc1Cl)Cl)O
InChI:
InChI=1S/C8H7Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,8,12H,4H2/t8-/m1/s1
InChIKey:
XHEPANNURIQWRM-MRVPVSSYSA-N

Cite this record

CBID:280515 http://www.chembase.cn/molecule-280515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol
IUPAC Traditional name
(1S)-2-chloro-1-(2,4-dichlorophenyl)ethanol
Synonyms
(1S)-2-chloro-1-(2,4-dichlorophenyl)ethanol
CAS Number
126534-31-4
MDL Number
MFCD07776655
PubChem SID
180666046
PubChem CID
5324672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87665 external link Add to cart Please log in.
Data Source Data ID
PubChem 5324672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.376729  H Acceptors
H Donor LogD (pH = 5.5) 3.1382422 
LogD (pH = 7.4) 3.1382418  Log P 3.1382422 
Molar Refractivity 51.497 cm3 Polarizability 20.293396 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.902 expand Show data source
Purity
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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