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105655-01-4 molecular structure
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6-bromo-3,4-dihydro-2H-1,4-benzoxazine

ChemBase ID: 289374
Molecular Formular: C8H8BrNO
Molecular Mass: 214.05922
Monoisotopic Mass: 212.97892588
SMILES and InChIs

SMILES:
Brc1ccc2OCCNc2c1
Canonical SMILES:
Brc1ccc2c(c1)NCCO2
InChI:
InChI=1S/C8H8BrNO/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2
InChIKey:
RWKBNMSHIJBNAO-UHFFFAOYSA-N

Cite this record

CBID:289374 http://www.chembase.cn/molecule-289374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3,4-dihydro-2H-1,4-benzoxazine
IUPAC Traditional name
6-bromo-3,4-dihydro-2H-1,4-benzoxazine
Synonyms
6-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine
6-Bromo-3,4-dihydro-2H-1,4-benzoxazine
6-BROMO-3,4-DIHYDRO-2H-1,4-BENZOXAZINE
CAS Number
105655-01-4
MDL Number
MFCD08544341
PubChem SID
180674905
PubChem CID
10727336

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10727336 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 18.458912 
H Acceptors H Donor
LogD (pH = 5.5) 1.8707737  LogD (pH = 7.4) 1.8853908 
Log P 1.8855803  Molar Refractivity 48.3688 cm3
Polarizability 17.940151 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
97% 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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