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108078-14-4 molecular structure
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2-iodo-3-methylbenzoic acid

ChemBase ID: 8662
Molecular Formular: C8H7IO2
Molecular Mass: 262.04445
Monoisotopic Mass: 261.94907746
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(=O)O)I)C
Canonical SMILES:
OC(=O)c1cccc(c1I)C
InChI:
InChI=1S/C8H7IO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey:
PZUXUOZSSYKAMX-UHFFFAOYSA-N

Cite this record

CBID:8662 http://www.chembase.cn/molecule-8662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-3-methylbenzoic acid
IUPAC Traditional name
2-iodo-3-methylbenzoic acid
Synonyms
2-Iodo-3-methylbenzoic acid
2-Iodo-3-methylbenzoic acid
2-Iodo-m-toluic acid
2-碘-3-甲基苯甲酸
CAS Number
108078-14-4
EC Number
000-000-0
MDL Number
MFCD00079764
Beilstein Number
2439521
PubChem SID
160971969
24879870
PubChem CID
2759365

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3052795  H Acceptors
H Donor LogD (pH = 5.5) 0.8953508 
LogD (pH = 7.4) -0.3517827  Log P 3.0731945 
Molar Refractivity 51.7179 cm3 Polarizability 19.699102 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
150-153 °C(lit.) expand Show data source
150-153°C expand Show data source
150-153°C expand Show data source
Hydrophobicity(logP)
2.595 expand Show data source
Storage Warning
LIGHT SENSITIVE expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
IC6H3(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 560499 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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