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16302-64-0 molecular structure
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3-chloro-6-methyl-1,2-benzoxazole

ChemBase ID: 288550
Molecular Formular: C8H6ClNO
Molecular Mass: 167.59234
Monoisotopic Mass: 167.0137915
SMILES and InChIs

SMILES:
Cc1cc2c(cc1)c(Cl)no2
Canonical SMILES:
Cc1ccc2c(c1)onc2Cl
InChI:
InChI=1S/C8H6ClNO/c1-5-2-3-6-7(4-5)11-10-8(6)9/h2-4H,1H3
InChIKey:
RUNSDQIHKJDPRK-UHFFFAOYSA-N

Cite this record

CBID:288550 http://www.chembase.cn/molecule-288550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-6-methyl-1,2-benzoxazole
IUPAC Traditional name
3-chloro-6-methyl-1,2-benzoxazole
Synonyms
3-Chloro-6-methylbenzo[d]isoxazole
3-CHLORO-6-METHYL-1,2-BENZISOXAZOLE
CAS Number
16302-64-0
128520-86-5
PubChem SID
180674081
PubChem CID
55255071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 55255071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6943123  LogD (pH = 7.4) 2.6943123 
Log P 2.6943123  Molar Refractivity 44.735 cm3
Polarizability 17.555357 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
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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