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1185320-25-5 molecular structure
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7-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 308802
Molecular Formular: C9H8ClNO2
Molecular Mass: 197.61832
Monoisotopic Mass: 197.02435618
SMILES and InChIs

SMILES:
N1c2c(cc(c(c2)C)Cl)OCC1=O
Canonical SMILES:
O=C1COc2c(N1)cc(c(c2)Cl)C
InChI:
InChI=1S/C9H8ClNO2/c1-5-2-7-8(3-6(5)10)13-4-9(12)11-7/h2-3H,4H2,1H3,(H,11,12)
InChIKey:
ILBVDYONJMQLQR-UHFFFAOYSA-N

Cite this record

CBID:308802 http://www.chembase.cn/molecule-308802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
7-chloro-6-methyl-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
7-chloro-6-methyl-2H-1,4-benzoxazin-3(4H)-one
CAS Number
1185320-25-5
MDL Number
MFCD12827490

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8720797  LogD (pH = 7.4) 1.8720547 
Log P 1.87208  Molar Refractivity 50.6711 cm3
Polarizability 18.842052 Å3 Polar Surface Area 38.33 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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