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2010-63-1 molecular structure
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2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

ChemBase ID: 94532
Molecular Formular: C9H5ClF6O
Molecular Mass: 278.5788192
Monoisotopic Mass: 277.99331178
SMILES and InChIs

SMILES:
Clc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
Canonical SMILES:
OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Cl
InChI:
InChI=1S/C9H5ClF6O/c10-6-3-1-5(2-4-6)7(17,8(11,12)13)9(14,15)16/h1-4,17H
InChIKey:
BDVVJTPJVCAQGG-UHFFFAOYSA-N

Cite this record

CBID:94532 http://www.chembase.cn/molecule-94532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
IUPAC Traditional name
2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Synonyms
Bis(trifluoromethyl)(4-chlorophenyl)carbinol
4-Chloro-alpha,alpha-bis(trifluoromethyl)benzyl alcohol
1-Chloro-4-[perfluoro(2-hydroxyprop-2-yl)]benzene
2-(4-Chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol 98%
CAS Number
2010-63-1
MDL Number
MFCD00041489
PubChem SID
162081186
PubChem CID
519744

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 519744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.390877  H Acceptors
H Donor LogD (pH = 5.5) 3.6981266 
LogD (pH = 7.4) 3.3984976  Log P 3.703669 
Molar Refractivity 48.1387 cm3 Polarizability 17.71732 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
189-191°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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