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1261892-14-1 molecular structure
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2-chloro-4-(4-fluoro-3-methoxyphenyl)benzoic acid

ChemBase ID: 292205
Molecular Formular: C14H10ClFO3
Molecular Mass: 280.6788032
Monoisotopic Mass: 280.03025008
SMILES and InChIs

SMILES:
O=C(c1ccc(c2ccc(F)c(OC)c2)cc1Cl)O
Canonical SMILES:
COc1cc(ccc1F)c1ccc(c(c1)Cl)C(=O)O
InChI:
InChI=1S/C14H10ClFO3/c1-19-13-7-9(3-5-12(13)16)8-2-4-10(14(17)18)11(15)6-8/h2-7H,1H3,(H,17,18)
InChIKey:
UFGMYLDVJQPRMM-UHFFFAOYSA-N

Cite this record

CBID:292205 http://www.chembase.cn/molecule-292205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(4-fluoro-3-methoxyphenyl)benzoic acid
IUPAC Traditional name
2-chloro-4-(4-fluoro-3-methoxyphenyl)benzoic acid
Synonyms
3-Chloro-4'-fluoro-3'-methoxy-[1,1'-biphenyl]-4-carboxylic acid
CAS Number
1261892-14-1
MDL Number
MFCD18320679
PubChem SID
180677736
PubChem CID
53226579

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239878 Please log in.
Data Source Data ID
PubChem 53226579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0676508  H Acceptors
H Donor LogD (pH = 5.5) 1.4665866 
LogD (pH = 7.4) 0.40114054  Log P 3.8671293 
Molar Refractivity 69.9348 cm3 Polarizability 27.68237 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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