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16263-54-0 molecular structure
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3,6-dichloro-1,2-benzoxazole

ChemBase ID: 289216
Molecular Formular: C7H3Cl2NO
Molecular Mass: 188.01082
Monoisotopic Mass: 186.95916908
SMILES and InChIs

SMILES:
Clc1noc2c1ccc(Cl)c2
Canonical SMILES:
Clc1ccc2c(c1)onc2Cl
InChI:
InChI=1S/C7H3Cl2NO/c8-4-1-2-5-6(3-4)11-10-7(5)9/h1-3H
InChIKey:
POPXRBHETNDMFP-UHFFFAOYSA-N

Cite this record

CBID:289216 http://www.chembase.cn/molecule-289216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dichloro-1,2-benzoxazole
IUPAC Traditional name
3,6-dichloro-1,2-benzoxazole
Synonyms
3,6-Dichlorobenzo[d]isoxazole
3,6-DICHLORO-1,2-BENZISOXAZOLE
CAS Number
16263-54-0
MDL Number
MFCD06659626
PubChem SID
180674747
PubChem CID
13568449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13568449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7849357  LogD (pH = 7.4) 2.7849357 
Log P 2.7849357  Molar Refractivity 44.4986 cm3
Polarizability 17.700768 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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