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403-18-9 molecular structure
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4-fluoro-3-iodobenzoic acid

ChemBase ID: 68771
Molecular Formular: C7H4FIO2
Molecular Mass: 266.0083332
Monoisotopic Mass: 265.92400559
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)F)I)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)I)F
InChI:
InChI=1S/C7H4FIO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey:
IKSOHJRYPQRTLQ-UHFFFAOYSA-N

Cite this record

CBID:68771 http://www.chembase.cn/molecule-68771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-iodobenzoic acid
IUPAC Traditional name
4-fluoro-3-iodobenzoic acid
Synonyms
4-Fluoro-3-iodobenzoic acid
CAS Number
403-18-9
MDL Number
MFCD03788556
PubChem SID
162034501
PubChem CID
10361

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.096335  H Acceptors
H Donor LogD (pH = 5.5) 1.285234 
LogD (pH = 7.4) -0.3987643  Log P 2.702475 
Molar Refractivity 46.8931 cm3 Polarizability 17.892706 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169 - 171°C expand Show data source
176.6-177°C expand Show data source
Hydrophobicity(logP)
3.25 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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