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98-22-6 molecular structure
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2,6-dibromo-4-tert-butylphenol

ChemBase ID: 180124
Molecular Formular: C10H12Br2O
Molecular Mass: 308.00968
Monoisotopic Mass: 305.925489
SMILES and InChIs

SMILES:
c1(c(cc(cc1Br)C(C)(C)C)Br)O
Canonical SMILES:
Oc1c(Br)cc(cc1Br)C(C)(C)C
InChI:
InChI=1S/C10H12Br2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,13H,1-3H3
InChIKey:
RZYQECXFRLRRJY-UHFFFAOYSA-N

Cite this record

CBID:180124 http://www.chembase.cn/molecule-180124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dibromo-4-tert-butylphenol
IUPAC Traditional name
2,6-dibromo-4-tert-butylphenol
Synonyms
2,6-Dibromo-4-tert-butylphenol
CAS Number
98-22-6
PubChem SID
164236034
PubChem CID
252518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHB54213 external link Add to cart
PubChem 252518 external link
Data Source Data ID Price
Chemik
CHB54213 external link Add to cart Please log in.
Data Source Data ID
PubChem 252518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0434465  H Acceptors
H Donor LogD (pH = 5.5) 4.7400813 
LogD (pH = 7.4) 4.2445087  Log P 4.752242 
Molar Refractivity 61.9504 cm3 Polarizability 23.973354 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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