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1097180-23-8 molecular structure
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1,3-benzoxazole-7-carbaldehyde

ChemBase ID: 291977
Molecular Formular: C8H5NO2
Molecular Mass: 147.1308
Monoisotopic Mass: 147.03202841
SMILES and InChIs

SMILES:
O=Cc1cccc2c1ocn2
Canonical SMILES:
O=Cc1cccc2c1ocn2
InChI:
InChI=1S/C8H5NO2/c10-4-6-2-1-3-7-8(6)11-5-9-7/h1-5H
InChIKey:
WIUZRROPAORANC-UHFFFAOYSA-N

Cite this record

CBID:291977 http://www.chembase.cn/molecule-291977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzoxazole-7-carbaldehyde
IUPAC Traditional name
1,3-benzoxazole-7-carbaldehyde
Synonyms
Benzo[d]oxazole-7-carbaldehyde
CAS Number
1097180-23-8
PubChem SID
180677508
PubChem CID
70700309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD238634 Please log in.
Data Source Data ID
PubChem 70700309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0323675  LogD (pH = 7.4) 1.0323677 
Log P 1.0323677  Molar Refractivity 39.3071 cm3
Polarizability 15.72306 Å3 Polar Surface Area 43.1 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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