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16261-80-6 molecular structure
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4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoic acid

ChemBase ID: 97216
Molecular Formular: C10H6F6O3
Molecular Mass: 288.1432592
Monoisotopic Mass: 288.02211337
SMILES and InChIs

SMILES:
OC(=O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
Canonical SMILES:
OC(=O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
InChI:
InChI=1S/C10H6F6O3/c11-9(12,13)8(19,10(14,15)16)6-3-1-5(2-4-6)7(17)18/h1-4,19H,(H,17,18)
InChIKey:
DLJNNINHDYILFL-UHFFFAOYSA-N

Cite this record

CBID:97216 http://www.chembase.cn/molecule-97216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoic acid
IUPAC Traditional name
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoic acid
Synonyms
(4-Carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
4-[Perfluoro(2-hydroxyprop-2-yl)]benzoic acid
4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)benzoic acid 97%
4-(2-Hydroxyhexafluoroisopropyl)benzoic acid
4-(2-羟基六氟异丙基)苯甲酸
CAS Number
16261-80-6
MDL Number
MFCD00236043
Beilstein Number
2148278
PubChem SID
162083827
PubChem CID
591169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 591169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0595255  H Acceptors
H Donor LogD (pH = 5.5) 1.2999818 
LogD (pH = 7.4) -0.6487005  Log P 2.7572072 
Molar Refractivity 50.5901 cm3 Polarizability 18.288588 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121-123°C expand Show data source
122-126°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 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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