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112811-65-5 molecular structure
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2,4,5-trifluoro-3-methoxybenzoic acid

ChemBase ID: 8116
Molecular Formular: C8H5F3O3
Molecular Mass: 206.1187096
Monoisotopic Mass: 206.01907868
SMILES and InChIs

SMILES:
c1(c(cc(c(c1OC)F)C(=O)O)F)F
Canonical SMILES:
COc1c(F)c(cc(c1F)F)C(=O)O
InChI:
InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)
InChIKey:
YVJHZWWMKFQKDC-UHFFFAOYSA-N

Cite this record

CBID:8116 http://www.chembase.cn/molecule-8116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,5-trifluoro-3-methoxybenzoic acid
IUPAC Traditional name
2,4,5-trifluoro-3-methoxybenzoic acid
Synonyms
2,4,5-Trifluoro-3-methoxybenzoic acid
3-Methoxy-2,4,5-trifluorobenzoic acid
3-Methoxy-2,4,5-trifluorobenzoic acid
2,4,5-Trifluoro-3-methoxybenzoic acid
3-Methoxy-2,4,5-trifluorobenzoic acid 98%
2,4,5-三氟-3-甲氧基苯甲酸
3-甲氧基-2,4,5-三氟苯甲酸
CAS Number
112811-65-5
11281-65-5
112811-65-1
MDL Number
MFCD00153201
Beilstein Number
7428474
PubChem SID
160971423
24874446
PubChem CID
2733970

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.923731  H Acceptors
H Donor LogD (pH = 5.5) -0.6302944 
LogD (pH = 7.4) -1.5817115  Log P 1.9012632 
Molar Refractivity 40.4266 cm3 Polarizability 14.746565 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
105-112 °C(lit.) expand Show data source
114-115°C expand Show data source
114-118°C expand Show data source
Storage Warning
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
98% expand Show data source
Linear Formula
HC6F3(OCH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 524824 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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