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351003-20-8 molecular structure
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3-(7-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanenitrile

ChemBase ID: 296460
Molecular Formular: C11H9ClN2O2
Molecular Mass: 236.65436
Monoisotopic Mass: 236.03525522
SMILES and InChIs

SMILES:
c1cc2c(cc1Cl)OCC(=O)N2CCC#N
Canonical SMILES:
N#CCCN1C(=O)COc2c1ccc(c2)Cl
InChI:
InChI=1S/C11H9ClN2O2/c12-8-2-3-9-10(6-8)16-7-11(15)14(9)5-1-4-13/h2-3,6H,1,5,7H2
InChIKey:
YQNYBLJSYUPIGX-UHFFFAOYSA-N

Cite this record

CBID:296460 http://www.chembase.cn/molecule-296460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(7-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanenitrile
IUPAC Traditional name
3-(7-chloro-3-oxo-2H-1,4-benzoxazin-4-yl)propanenitrile
Synonyms
6-Chloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazine-4-propionitrile
6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazine-4-propionitrile
6-氯-2,3-二氢-3-羰基-4H-1,4-苯并噁嗪-4-丙腈
CAS Number
351003-20-8
MDL Number
MFCD01834020
PubChem SID
180681991
PubChem CID
42553040

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42553040 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9956696  LogD (pH = 7.4) 0.9956696 
Log P 0.9956696  Molar Refractivity 58.5091 cm3
Polarizability 22.461699 Å3 Polar Surface Area 53.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130-132°C expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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