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1003709-67-8 molecular structure
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2,3,5-trifluoro-4-methoxybenzoic acid

ChemBase ID: 294841
Molecular Formular: C8H5F3O3
Molecular Mass: 206.1187096
Monoisotopic Mass: 206.01907868
SMILES and InChIs

SMILES:
COc1c(F)c(F)c(cc1F)C(=O)O
Canonical SMILES:
COc1c(F)cc(c(c1F)F)C(=O)O
InChI:
InChI=1S/C8H5F3O3/c1-14-7-4(9)2-3(8(12)13)5(10)6(7)11/h2H,1H3,(H,12,13)
InChIKey:
SGQBBRRGMRJQPE-UHFFFAOYSA-N

Cite this record

CBID:294841 http://www.chembase.cn/molecule-294841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5-trifluoro-4-methoxybenzoic acid
IUPAC Traditional name
2,3,5-trifluoro-4-methoxybenzoic acid
Synonyms
4-Methoxy-2,3,5-trifluorobenzoic acid
CAS Number
1003709-67-8
MDL Number
MFCDN/A6797838
PubChem SID
180680372
PubChem CID
22401963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD161289 Please log in.
Data Source Data ID
PubChem 22401963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.989274  H Acceptors
H Donor LogD (pH = 5.5) -0.57107866 
LogD (pH = 7.4) -1.5745881  Log P 1.9012632 
Molar Refractivity 40.4266 cm3 Polarizability 14.746689 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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