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432-88-2 molecular structure
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1,1-difluoro-2-phenylpropan-2-ol

ChemBase ID: 98155
Molecular Formular: C9H10F2O
Molecular Mass: 172.1719064
Monoisotopic Mass: 172.06997138
SMILES and InChIs

SMILES:
OC(c1ccccc1)(C)C(F)F
Canonical SMILES:
FC(C(c1ccccc1)(O)C)F
InChI:
InChI=1S/C9H10F2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,8,12H,1H3
InChIKey:
QVXMBAFMKZTZTD-UHFFFAOYSA-N

Cite this record

CBID:98155 http://www.chembase.cn/molecule-98155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1-difluoro-2-phenylpropan-2-ol
IUPAC Traditional name
1,1-difluoro-2-phenylpropan-2-ol
Synonyms
alpha-(Difluoromethyl)-alpha-methylbenzyl alcohol
Difluoromethyl(methyl)phenylcarbinol
1,1-Difluoro-2-phenylpropan-2-ol 97%
CAS Number
432-88-2
PubChem SID
162084614
PubChem CID
15783627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC51087 external link Add to cart Please log in.
Data Source Data ID
PubChem 15783627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.013067  H Acceptors
H Donor LogD (pH = 5.5) 2.0125754 
LogD (pH = 7.4) 2.012565  Log P 2.0125756 
Molar Refractivity 41.7427 cm3 Polarizability 15.930479 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
81°C expand Show data source
Storage Warning
Harmful/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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