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1014-81-9 molecular structure
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3-(trifluoromethoxy)benzoic acid

ChemBase ID: 9154
Molecular Formular: C8H5F3O3
Molecular Mass: 206.1187096
Monoisotopic Mass: 206.01907868
SMILES and InChIs

SMILES:
c1cc(cc(c1)C(=O)O)OC(F)(F)F
Canonical SMILES:
OC(=O)c1cccc(c1)OC(F)(F)F
InChI:
InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey:
OKPFIWIMBJNFSE-UHFFFAOYSA-N

Cite this record

CBID:9154 http://www.chembase.cn/molecule-9154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethoxy)benzoic acid
IUPAC Traditional name
3-(trifluoromethoxy)benzoic acid
Synonyms
3-(Trifluoromethoxy)benzoic acid
3-Carboxy-alpha,alpha,alpha-trifluoroanisole
3-(Trifluoromethoxy)benzoic acid 97%
3-(Trifluoromethoxy)benzoic acid
m-Trifluoromethoxybenzoic acid
3-(三氟甲氧基)苯甲酸
CAS Number
1014-81-9
EC Number
213-802-2
MDL Number
MFCD00041501
Beilstein Number
2579574
PubChem SID
160972461
24858184
PubChem CID
66096

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8123007  H Acceptors
H Donor LogD (pH = 5.5) 1.3716245 
LogD (pH = 7.4) -0.19475007  Log P 3.0619402 
Molar Refractivity 36.3845 cm3 Polarizability 14.839944 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-89°C expand Show data source
88-89°C expand Show data source
89 - 92°C expand Show data source
89-92 °C(lit.) expand Show data source
91-93°C expand Show data source
Hydrophobicity(logP)
3.133 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
CF3OC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 301388 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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