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154264-95-6 molecular structure
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7-bromo-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

ChemBase ID: 80630
Molecular Formular: C9H10BrNO
Molecular Mass: 228.0858
Monoisotopic Mass: 226.99457595
SMILES and InChIs

SMILES:
N1(c2ccc(cc2OCC1)Br)C
Canonical SMILES:
Brc1ccc2c(c1)OCCN2C
InChI:
InChI=1S/C9H10BrNO/c1-11-4-5-12-9-6-7(10)2-3-8(9)11/h2-3,6H,4-5H2,1H3
InChIKey:
MQMFOFZKZBLSAB-UHFFFAOYSA-N

Cite this record

CBID:80630 http://www.chembase.cn/molecule-80630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
IUPAC Traditional name
7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine
Synonyms
7-bromo-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
7-Bromo-3,4-dihydro-4-methyl-2H-1,4-benzoxazine
7-BROMO-4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE
CAS Number
154264-95-6
MDL Number
MFCD02681913
PubChem SID
162067750
PubChem CID
2776405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5208192  LogD (pH = 7.4) 2.5208457 
Log P 2.5208461  Molar Refractivity 52.6036 cm3
Polarizability 19.751093 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
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

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