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618-51-9 molecular structure
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2-iodobenzoic acid

ChemBase ID: 11731
Molecular Formular: C7H5IO2
Molecular Mass: 248.01787
Monoisotopic Mass: 247.9334274
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)O)I
Canonical SMILES:
OC(=O)c1ccccc1I
InChI:
InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
InChIKey:
CJNZAXGUTKBIHP-UHFFFAOYSA-N

Cite this record

CBID:11731 http://www.chembase.cn/molecule-11731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodobenzoic acid
IUPAC Traditional name
2-iodobenzoic acid
Synonyms
2-Iodo benzoic acid
2-Iodobenzoic acid
o-Iodobenzoic acid
2-Iodobenzoic acid
2-Iodobenzoic acid 98%
2-Iodobenzoic acid
o-IODOBENZOIC ACID
o-Iodobenzoic Acid
2-Carboxyphenyl Iodide
NSC 3772
3-Iodobenzenecarboxylic Acid
NSC 176131
NSC 74693
m-Carboxyiodobenzene
m-Iodobenzoic Acid
3-Iodobenzoic Acid
2-碘苯甲酸
邻碘苯甲酸
CAS Number
618-51-9
88-67-5
EC Number
201-850-7
MDL Number
MFCD00002419
Beilstein Number
1861406
Merck Index
145030
PubChem SID
24866223
24896125
160975038
24880558
PubChem CID
6941
CHEBI ID
287979
CHEMBL
112424
Chemspider ID
6675
Wikipedia Title
2-Iodobenzoic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3004298  H Acceptors
H Donor LogD (pH = 5.5) 0.377326 
LogD (pH = 7.4) -0.86623657  Log P 2.5597732 
Molar Refractivity 46.6767 cm3 Polarizability 17.974607 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)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
159-162°C expand Show data source
160-162 °C(lit.) expand Show data source
160-164°C expand Show data source
161-162°C expand Show data source
161-164 °C expand Show data source
162°C expand Show data source
162-163 °C expand Show data source
162-163°C expand Show data source
186-187°C expand Show data source
Density
2.250 expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, LIGHT SENSITIVE expand Show data source
Light Sensitive expand Show data source
RTECS
DH2975000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-37/38-41 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
26-39 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (GC) expand Show data source
≥99% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.5% expand Show data source
Purified By
sublimation expand Show data source
Linear Formula
IC6H4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151350 external link
Light yellow crystals
Reagent for detection of SH-groups in proteins.
MP Biomedicals - 05207875 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - I7675 external link
Packaging
25, 100 g in poly bottle
Sigma Aldrich - 418463 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 57730 external link
Other Notes
Starting material for the preparation of iodosobenzoate, a useful oxidant. Protecting group for alcohols, the esters are cleaved oxidatively1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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