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885270-14-4 molecular structure
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7-bromo-1,3-benzoxazole

ChemBase ID: 286998
Molecular Formular: C7H4BrNO
Molecular Mass: 198.01676
Monoisotopic Mass: 196.94762575
SMILES and InChIs

SMILES:
Brc1cccc2c1ocn2
Canonical SMILES:
Brc1cccc2c1ocn2
InChI:
InChI=1S/C7H4BrNO/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H
InChIKey:
IGYSQBXPJOGYML-UHFFFAOYSA-N

Cite this record

CBID:286998 http://www.chembase.cn/molecule-286998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-1,3-benzoxazole
IUPAC Traditional name
7-bromo-1,3-benzoxazole
Synonyms
7-Bromobenzo[d]oxazole
CAS Number
885270-14-4
MDL Number
MFCD08234619
PubChem SID
180672529
PubChem CID
53408472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD110382 Please log in.
Data Source Data ID
PubChem 53408472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0886168  LogD (pH = 7.4) 2.088618 
Log P 2.088618  Molar Refractivity 40.3459 cm3
Polarizability 16.62041 Å3 Polar Surface Area 26.03 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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