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53066-19-6 molecular structure
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1-(2,6-dichlorophenyl)ethan-1-ol

ChemBase ID: 302283
Molecular Formular: C8H8Cl2O
Molecular Mass: 191.05452
Monoisotopic Mass: 189.99522024
SMILES and InChIs

SMILES:
CC(c1c(cccc1Cl)Cl)O
Canonical SMILES:
CC(c1c(Cl)cccc1Cl)O
InChI:
InChI=1S/C8H8Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-5,11H,1H3
InChIKey:
VUSOJMQVQGKPNN-UHFFFAOYSA-N

Cite this record

CBID:302283 http://www.chembase.cn/molecule-302283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6-dichlorophenyl)ethan-1-ol
IUPAC Traditional name
1-(2,6-dichlorophenyl)ethanol
Synonyms
2,6-Dichloro-alpha-methylbenzyl alcohol
2,6-Dichlorophenyl methyl carbinol
1-(2,6-Dichlorophenyl)ethanol
1-(2,6-二氯苯基)乙醇
CAS Number
53066-19-6
EC Number
258-340-2
MDL Number
MFCD00016853
Beilstein Number
3243202

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.34057  H Acceptors
H Donor LogD (pH = 5.5) 2.8305604 
LogD (pH = 7.4) 2.8305604  Log P 2.8305604 
Molar Refractivity 46.9023 cm3 Polarizability 18.406279 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)
Boiling Point
117-118°C/4mm expand Show data source
Refractive Index
1.5670 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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