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3164-13-4 molecular structure
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2-(4-bromophenyl)-1,3-benzoxazole

ChemBase ID: 306989
Molecular Formular: C13H8BrNO
Molecular Mass: 274.11272
Monoisotopic Mass: 272.97892588
SMILES and InChIs

SMILES:
n1c(oc2c1cccc2)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)c1nc2c(o1)cccc2
InChI:
InChI=1S/C13H8BrNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChIKey:
RBVHJNZMSBQFDK-UHFFFAOYSA-N

Cite this record

CBID:306989 http://www.chembase.cn/molecule-306989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromophenyl)-1,3-benzoxazole
IUPAC Traditional name
2-(4-bromophenyl)-1,3-benzoxazole
Synonyms
2-(4-bromophenyl)-1,3-benzoxazole
CAS Number
3164-13-4
MDL Number
MFCD00168898

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1133866  LogD (pH = 7.4) 4.113388 
Log P 4.113388  Molar Refractivity 75.4475 cm3
Polarizability 26.760115 Å3 Polar Surface Area 26.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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