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54811-38-0 molecular structure
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5-iodo-2-methylbenzoic acid

ChemBase ID: 66769
Molecular Formular: C8H7IO2
Molecular Mass: 262.04445
Monoisotopic Mass: 261.94907746
SMILES and InChIs

SMILES:
C(=O)(c1c(ccc(c1)I)C)O
Canonical SMILES:
Ic1ccc(c(c1)C(=O)O)C
InChI:
InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey:
WUBHOZQZSHGUFI-UHFFFAOYSA-N

Cite this record

CBID:66769 http://www.chembase.cn/molecule-66769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-2-methylbenzoic acid
IUPAC Traditional name
5-iodo-2-methylbenzoic acid
Synonyms
5-Iodo-2-methylbenzoic acid
CAS Number
54811-38-0
MDL Number
MFCD01570258
PubChem SID
162032505
PubChem CID
621745

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8194947  H Acceptors
H Donor LogD (pH = 5.5) 1.3898256 
LogD (pH = 7.4) -0.18012665  Log P 3.0731945 
Molar Refractivity 51.7179 cm3 Polarizability 19.694645 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
166 - 168°C expand Show data source
Hydrophobicity(logP)
3.305 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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