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58123-77-6 molecular structure
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3-hydroxy-4-iodobenzoic acid

ChemBase ID: 69510
Molecular Formular: C7H5IO3
Molecular Mass: 264.01727
Monoisotopic Mass: 263.92834202
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)I)O)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)O)I
InChI:
InChI=1S/C7H5IO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey:
UABBBWVTEWIIMN-UHFFFAOYSA-N

Cite this record

CBID:69510 http://www.chembase.cn/molecule-69510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-4-iodobenzoic acid
IUPAC Traditional name
3-hydroxy-4-iodobenzoic acid
Synonyms
3-Hydroxy-4-iodobenzoic acid
3-Hydroxy-4-iodobenzoic acid
3-羟基-4-碘苯甲酸
CAS Number
58123-77-6
MDL Number
MFCD02068386
PubChem SID
24884675
162035236
PubChem CID
736854

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8137674  H Acceptors
H Donor LogD (pH = 5.5) 0.5668311 
LogD (pH = 7.4) -1.0378052  Log P 2.256208 
Molar Refractivity 48.6576 cm3 Polarizability 18.699614 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
225-229 °C expand Show data source
225-229°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/39-45 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
HOC6H3(I)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 664057 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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