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110349-26-3 molecular structure
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tert-butyl 2-iodobenzoate

ChemBase ID: 291520
Molecular Formular: C11H13IO2
Molecular Mass: 304.12419
Monoisotopic Mass: 303.99602766
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)c1ccccc1I
Canonical SMILES:
O=C(c1ccccc1I)OC(C)(C)C
InChI:
InChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
InChIKey:
DKOWOQYYXGDSMO-UHFFFAOYSA-N

Cite this record

CBID:291520 http://www.chembase.cn/molecule-291520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-iodobenzoate
IUPAC Traditional name
tert-butyl 2-iodobenzoate
Synonyms
tert-Butyl 2-iodobenzoate
CAS Number
110349-26-3
MDL Number
MFCD11044440
PubChem SID
180677051
PubChem CID
11438134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231439 Please log in.
Data Source Data ID
PubChem 11438134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.959627  LogD (pH = 7.4) 3.959627 
Log P 3.959627  Molar Refractivity 65.2514 cm3
Polarizability 25.404749 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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