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321436-06-0 molecular structure
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7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 264045
Molecular Formular: C8H6BrNO2
Molecular Mass: 228.04274
Monoisotopic Mass: 226.95819044
SMILES and InChIs

SMILES:
N1c2c(OCC1=O)cc(cc2)Br
Canonical SMILES:
O=C1COc2c(N1)ccc(c2)Br
InChI:
InChI=1S/C8H6BrNO2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
InChIKey:
ZAXUQDMKVBOVCR-UHFFFAOYSA-N

Cite this record

CBID:264045 http://www.chembase.cn/molecule-264045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
7-bromo-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one
7-Bromo-2H-benzo[b][1,4]oxazin-3(4H)-one
7-Bromo-2H-1,4-benzoxazin-3(4H)-one
CAS Number
321436-06-0
MDL Number
MFCD07774199
PubChem SID
164319955
PubChem CID
14305112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14305112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.598447  H Acceptors
H Donor LogD (pH = 5.5) 1.5233662 
LogD (pH = 7.4) 1.5233405  Log P 1.5233666 
Molar Refractivity 48.4479 cm3 Polarizability 18.106894 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192 - 194°C expand Show data source
Hydrophobicity(logP)
1.933 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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