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135242-71-6 molecular structure
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3-hydroxy-4-iodobenzaldehyde

ChemBase ID: 79634
Molecular Formular: C7H5IO2
Molecular Mass: 248.01787
Monoisotopic Mass: 247.9334274
SMILES and InChIs

SMILES:
O=Cc1cc(c(cc1)I)O
Canonical SMILES:
O=Cc1ccc(c(c1)O)I
InChI:
InChI=1S/C7H5IO2/c8-6-2-1-5(4-9)3-7(6)10/h1-4,10H
InChIKey:
IHLOHISMHMTTAA-UHFFFAOYSA-N

Cite this record

CBID:79634 http://www.chembase.cn/molecule-79634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-4-iodobenzaldehyde
IUPAC Traditional name
3-hydroxy-4-iodobenzaldehyde
Synonyms
3-Hydroxy-4-iodobenzaldehyde
CAS Number
135242-71-6
MDL Number
MFCD00114697
PubChem SID
162044397
PubChem CID
2775270

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.819141  H Acceptors
H Donor LogD (pH = 5.5) 2.3090646 
LogD (pH = 7.4) 2.172149  Log P 2.3111274 
Molar Refractivity 47.9854 cm3 Polarizability 18.132864 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
126-128°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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