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944898-97-9 molecular structure
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4-bromo-1,3-benzoxazole-2-carbaldehyde

ChemBase ID: 806274
Molecular Formular: C8H4BrNO2
Molecular Mass: 226.02686
Monoisotopic Mass: 224.94254037
SMILES and InChIs

SMILES:
c12oc(nc1c(ccc2)Br)C=O
Canonical SMILES:
O=Cc1oc2c(n1)c(Br)ccc2
InChI:
InChI=1S/C8H4BrNO2/c9-5-2-1-3-6-8(5)10-7(4-11)12-6/h1-4H
InChIKey:
ITOQKHSXCXNZJP-UHFFFAOYSA-N

Cite this record

CBID:806274 http://www.chembase.cn/molecule-806274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1,3-benzoxazole-2-carbaldehyde
IUPAC Traditional name
4-bromo-1,3-benzoxazole-2-carbaldehyde
Synonyms
4-BROMO-BENZOOXAZOLE-2-CARBALDEHYDE
CAS Number
944898-97-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23728 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23728 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.467358  LogD (pH = 7.4) 2.467358 
Log P 2.467358  Molar Refractivity 46.3939 cm3
Polarizability 18.594051 Å3 Polar Surface Area 43.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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