- Product Details
Keywords
- Phosphoric acid,6-bromo-1,3-benzodioxol-5-yl diethyl ester
- 5454-27-3
- 98%
Quick Details
- ProName: Phosphoric acid,6-bromo-1,3-benzodioxo...
- CasNo: 5454-27-3
- Molecular Formula: C11H14 Br O6 P
- Appearance: Solid
- Application: Organic Chemicals
- DeliveryTime: according to client's demand quantity
- PackAge: as requested
- Port: SHANGHAI
- ProductionCapacity: 1 Metric Ton/Month
- Purity: 99%
- Storage: room temperature
- Transportation: as requested
- LimitNum: 1 Kilogram
Superiority
Details
【Name】
Phosphoric acid,6-bromo-1,3-benzodioxol-5-yl diethyl ester
【Iupac name】
(6-bromo-1,3-benzodioxol-5-yl) diethyl phosphate
【CAS Registry number】
5454-27-3
【Synonyms】
Phosphoricacid, 2-bromo-4,5-methylenedioxyphenyl diethyl ester (6CI)
NSC 23047
【Molecular Formula】
C11H14 Br O6 P (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C11H14BrO6P/c1-3-16-19(13,17-4-2)18-9-6-11-10(5-8(9)12)14-7-15-11/h5-6H,3-4,7H2,1-2H3
【Canonical SMILES】
CCOP(=O)(OCC)OC1=C(C=C2C(=C1)OCO2)Br
【MOL File】
5454-27-3.mol
Chemical and Physical Properties
【Density】
1.554g/cm3
【Boiling Point】
369.1°C at 760 mmHg
【Refractive Index】
1.537
【Flash Point】
177°C
【Computed Properties】
Molecular Weight:353.103021 [g/mol]
Molecular Formula:C11H14BrO6P
XLogP3-AA:2.6
H-Bond Donor:0
H-Bond Acceptor:6
Rotatable Bond Count:6
Exact Mass:351.971137
MonoIsotopic Mass:351.971137
Topological Polar Surface Area:63.2
Heavy Atom Count:19
Formal Charge:0
Complexity:331
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:6.6
Conformer Sampling RMSD:0.8
CID Conformer Count:36