Home > Compound List > Compound details
128627-29-2 molecular structure
click picture or here to close

2-chloro-1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

ChemBase ID: 301810
Molecular Formular: C10H9ClN2O4
Molecular Mass: 256.64246
Monoisotopic Mass: 256.02508446
SMILES and InChIs

SMILES:
c1cc2c(cc1[N+](=O)[O-])N(CCO2)C(=O)CCl
Canonical SMILES:
[O-][N+](=O)c1cc2N(CCOc2cc1)C(=O)CCl
InChI:
InChI=1S/C10H9ClN2O4/c11-6-10(14)12-3-4-17-9-2-1-7(13(15)16)5-8(9)12/h1-2,5H,3-4,6H2
InChIKey:
YFZPCWINCBLWBO-UHFFFAOYSA-N

Cite this record

CBID:301810 http://www.chembase.cn/molecule-301810.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
Synonyms
4-(2-Chloroacetyl)-6-nitro-2H-1,4-benzoxazine
CAS Number
128627-29-2
MDL Number
MFCD23379848

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar H61019 external link Add to cart
Data Source Data ID Price
Alfa Aesar
H61019 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.723751  H Acceptors
H Donor LogD (pH = 5.5) 1.2231541 
LogD (pH = 7.4) 1.2231541  Log P 1.2231541 
Molar Refractivity 60.609 cm3 Polarizability 22.716896 Å3
Polar Surface Area 75.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle