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719-64-2 molecular structure
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4-chloro-3-phenyl-2,1-benzoxazole

ChemBase ID: 110999
Molecular Formular: C13H8ClNO
Molecular Mass: 229.66172
Monoisotopic Mass: 229.02944156
SMILES and InChIs

SMILES:
Clc1cccc2noc(c3ccccc3)c12
Canonical SMILES:
Clc1cccc2c1c(on2)c1ccccc1
InChI:
InChI=1S/C13H8ClNO/c14-10-7-4-8-11-12(10)13(16-15-11)9-5-2-1-3-6-9/h1-8H
InChIKey:
KRTKCZJFVDRDSS-UHFFFAOYSA-N

Cite this record

CBID:110999 http://www.chembase.cn/molecule-110999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-phenyl-2,1-benzoxazole
IUPAC Traditional name
4-chloro-3-phenyl-2,1-benzoxazole
Synonyms
5-CHLORO-3-PHENYLANTHRANIL
CAS Number
719-64-2
EC Number
211-950-2
PubChem SID
162097058
PubChem CID
69752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05217363 external link Add to cart Please log in.
Data Source Data ID
PubChem 69752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8843884  LogD (pH = 7.4) 3.8843894 
Log P 3.8843894  Molar Refractivity 63.3967 cm3
Polarizability 26.716333 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05217363 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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