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845885-90-7 molecular structure
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4-fluoro-3-formylbenzoic acid

ChemBase ID: 101787
Molecular Formular: C8H5FO3
Molecular Mass: 168.1219032
Monoisotopic Mass: 168.02227224
SMILES and InChIs

SMILES:
c1(cc(C(=O)O)ccc1F)C=O
Canonical SMILES:
O=Cc1cc(ccc1F)C(=O)O
InChI:
InChI=1S/C8H5FO3/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-4H,(H,11,12)
InChIKey:
SKPWEADPCJMLID-UHFFFAOYSA-N

Cite this record

CBID:101787 http://www.chembase.cn/molecule-101787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-formylbenzoic acid
IUPAC Traditional name
4-fluoro-3-formylbenzoic acid
Synonyms
4-Fluoro-3-formyl-benzoic acid
4-Fluoro-3-formylbenzoic acid
CAS Number
845885-90-7
MDL Number
MFCD06411555
PubChem SID
162088076
PubChem CID
2794818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.081927  H Acceptors
H Donor LogD (pH = 5.5) 0.05503151 
LogD (pH = 7.4) -1.6241789  Log P 1.486033 
Molar Refractivity 40.1146 cm3 Polarizability 14.37245 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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