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861905-94-4 molecular structure
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3-fluoro-5-iodo-4-methylbenzoic acid

ChemBase ID: 51512
Molecular Formular: C8H6FIO2
Molecular Mass: 280.0349132
Monoisotopic Mass: 279.93965565
SMILES and InChIs

SMILES:
c1(c(cc(C(=O)O)cc1I)F)C
Canonical SMILES:
OC(=O)c1cc(F)c(c(c1)I)C
InChI:
InChI=1S/C8H6FIO2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKey:
PODTVAOVOKWNDI-UHFFFAOYSA-N

Cite this record

CBID:51512 http://www.chembase.cn/molecule-51512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-5-iodo-4-methylbenzoic acid
IUPAC Traditional name
3-fluoro-5-iodo-4-methylbenzoic acid
Synonyms
4-Carboxy-2-fluoro-6-iodotoluene
3-Fluoro-5-iodo-4-methylbenzoic acid 95+%
3-Fluoro-5-iodo-4-methylbenzenecarboxylic acid
CAS Number
861905-94-4
MDL Number
MFCD16622791
PubChem SID
162056275
PubChem CID
44479445

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44479445 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8682659  H Acceptors
H Donor LogD (pH = 5.5) 1.5796001 
LogD (pH = 7.4) -0.013800558  Log P 3.2158966 
Molar Refractivity 51.9343 cm3 Polarizability 19.5918 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
171 - 173 °C expand Show data source
171-173°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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