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1875-87-2 molecular structure
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2-(2,5-dichlorophenyl)ethan-1-ol

ChemBase ID: 180081
Molecular Formular: C8H8Cl2O
Molecular Mass: 191.05452
Monoisotopic Mass: 189.99522024
SMILES and InChIs

SMILES:
C(Cc1c(ccc(c1)Cl)Cl)O
Canonical SMILES:
OCCc1cc(Cl)ccc1Cl
InChI:
InChI=1S/C8H8Cl2O/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5,11H,3-4H2
InChIKey:
CQAXYYQCCIYTEN-UHFFFAOYSA-N

Cite this record

CBID:180081 http://www.chembase.cn/molecule-180081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-dichlorophenyl)ethan-1-ol
IUPAC Traditional name
2-(2,5-dichlorophenyl)ethanol
Synonyms
2,5-Dichlorophenethyl alcohol
CAS Number
1875-87-2
PubChem SID
164235991
PubChem CID
13480204

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
CHB63131 external link Add to cart Please log in.
Data Source Data ID
PubChem 13480204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.769689  H Acceptors
H Donor LogD (pH = 5.5) 2.7026465 
LogD (pH = 7.4) 2.7026465  Log P 2.7026465 
Molar Refractivity 47.2385 cm3 Polarizability 18.320599 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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