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38475-36-4 molecular structure
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3-bromo-5-tert-butylbenzene-1,2-diol

ChemBase ID: 310666
Molecular Formular: C10H13BrO2
Molecular Mass: 245.11302
Monoisotopic Mass: 244.00989166
SMILES and InChIs

SMILES:
c1(c(cc(cc1O)C(C)(C)C)Br)O
Canonical SMILES:
Oc1cc(cc(c1O)Br)C(C)(C)C
InChI:
InChI=1S/C10H13BrO2/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,12-13H,1-3H3
InChIKey:
XGWHVLKOISKVLR-UHFFFAOYSA-N

Cite this record

CBID:310666 http://www.chembase.cn/molecule-310666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-tert-butylbenzene-1,2-diol
IUPAC Traditional name
3-bromo-5-tert-butylbenzene-1,2-diol
Synonyms
3-bromo-5-tert-butylbenzene-1,2-diol
CAS Number
38475-36-4
MDL Number
MFCD00168258

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6794486  LogD (pH = 7.4) 3.6437125 
Log P 3.679924  Molar Refractivity 56.3085 cm3
Polarizability 21.643284 Å3 Polar Surface Area 40.46 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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