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299173-24-3 molecular structure
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3-iodo-4-(methoxycarbonyl)benzoic acid

ChemBase ID: 142374
Molecular Formular: C9H7IO4
Molecular Mass: 306.05395
Monoisotopic Mass: 305.9389067
SMILES and InChIs

SMILES:
COC(=O)c1ccc(cc1I)C(=O)O
Canonical SMILES:
COC(=O)c1ccc(cc1I)C(=O)O
InChI:
InChI=1S/C9H7IO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)
InChIKey:
AGYGRJJIWDNTLI-UHFFFAOYSA-N

Cite this record

CBID:142374 http://www.chembase.cn/molecule-142374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodo-4-(methoxycarbonyl)benzoic acid
IUPAC Traditional name
3-iodo-4-(methoxycarbonyl)benzoic acid
Synonyms
3-Iodo-4-(methoxycarbonyl)benzoic acid
1-Methyl 2-iodoterephthalate
1-甲基2-碘对苯二甲酸酯
CAS Number
299173-24-3
MDL Number
MFCD06798132
PubChem SID
162236604
24883726
PubChem CID
15462056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15462056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4962385  H Acceptors
H Donor LogD (pH = 5.5) 0.5679594 
LogD (pH = 7.4) -0.8132552  Log P 2.56325 
Molar Refractivity 58.702 cm3 Polarizability 22.521587 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161-165 °C(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
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 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319 expand Show data source
GHS Precautionary statements
P301 + P310-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
90% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C9H7IO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 650064 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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