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27320-99-6 molecular structure
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7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 287001
Molecular Formular: C8H6ClNO2
Molecular Mass: 183.59174
Monoisotopic Mass: 183.00870612
SMILES and InChIs

SMILES:
O=C1COc2cc(Cl)ccc2N1
Canonical SMILES:
O=C1COc2c(N1)ccc(c2)Cl
InChI:
InChI=1S/C8H6ClNO2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
InChIKey:
QGHYYLMIQSZWAX-UHFFFAOYSA-N

Cite this record

CBID:287001 http://www.chembase.cn/molecule-287001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
7-chloro-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
7-Chloro-2H-1,4-benzoxazin-3(4H)-one
CAS Number
27320-99-6
PubChem SID
180672532
PubChem CID
11830086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11830086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.609031  H Acceptors
H Donor LogD (pH = 5.5) 1.3586583 
LogD (pH = 7.4) 1.3586332  Log P 1.3586587 
Molar Refractivity 45.6299 cm3 Polarizability 17.09012 Å3
Polar Surface Area 38.33 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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