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129135-66-6 molecular structure
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5-(bromomethyl)-3-(4-methylphenyl)-1,2-oxazole

ChemBase ID: 257048
Molecular Formular: C11H10BrNO
Molecular Mass: 252.1072
Monoisotopic Mass: 250.99457595
SMILES and InChIs

SMILES:
n1c(cc(o1)CBr)c1ccc(cc1)C
Canonical SMILES:
BrCc1onc(c1)c1ccc(cc1)C
InChI:
InChI=1S/C11H10BrNO/c1-8-2-4-9(5-3-8)11-6-10(7-12)14-13-11/h2-6H,7H2,1H3
InChIKey:
FPRJQQSZPBCSGO-UHFFFAOYSA-N

Cite this record

CBID:257048 http://www.chembase.cn/molecule-257048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(bromomethyl)-3-(4-methylphenyl)-1,2-oxazole
IUPAC Traditional name
5-(bromomethyl)-3-(4-methylphenyl)-1,2-oxazole
Synonyms
5-(bromomethyl)-3-(4-methylphenyl)isoxazole
CAS Number
129135-66-6
MDL Number
MFCD06738485
PubChem SID
164312958
PubChem CID
10490992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-37521 external link Add to cart Please log in.
Data Source Data ID
PubChem 10490992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5770264  LogD (pH = 7.4) 3.5770268 
Log P 3.5770268  Molar Refractivity 60.0333 cm3
Polarizability 23.475538 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
86 - 88°C expand Show data source
Hydrophobicity(logP)
3.5 expand Show data source
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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