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239135-50-3 molecular structure
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2-fluoro-6-(trifluoromethyl)phenol

ChemBase ID: 97441
Molecular Formular: C7H4F4O
Molecular Mass: 180.0996728
Monoisotopic Mass: 180.01982763
SMILES and InChIs

SMILES:
Oc1c(cccc1C(F)(F)F)F
Canonical SMILES:
Fc1cccc(c1O)C(F)(F)F
InChI:
InChI=1S/C7H4F4O/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3,12H
InChIKey:
UDHBWKRKZXAQPJ-UHFFFAOYSA-N

Cite this record

CBID:97441 http://www.chembase.cn/molecule-97441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-6-(trifluoromethyl)phenol
IUPAC Traditional name
2-fluoro-6-(trifluoromethyl)phenol
Synonyms
2-Fluoro-6-(trifluoromethyl)phenol
3-Fluoro-2-hydroxybenzotrifluoride 98%
CAS Number
239135-50-3
MDL Number
MFCD00236300
PubChem SID
162084048
PubChem CID
2774798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC4539 external link Add to cart Please log in.
Data Source Data ID
PubChem 2774798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3367534  H Acceptors
H Donor LogD (pH = 5.5) 2.6840084 
LogD (pH = 7.4) 2.3608809  Log P 2.6902308 
Molar Refractivity 34.229 cm3 Polarizability 12.14654 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
35-36°C expand Show data source
Storage Warning
Corrosive/Harmful/Irritant/Store under Argon/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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