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  • Spirodiclofen
Name:Spirodiclofen
CAS No:148477-71-8

PRODUCT DESCRIPTION

【Name】
Spirodiclofen
【CAS Registry number】
148477-71-8
【Synonyms】
3-(2,4-DICHLOROPHENYL)-2-OXO-1-OXASPIRO[4.5]DEC-3-EN-4-YL) 2,2-DIMETHYLBUTYRATE
Spirodiclofen, Pestanal
SPIRODICLOFEN 10 NG/UL PESTANAL
baj2740
spirodiclofen(bsi, pa iso)
[3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate
Spirodiclofen solution
【EINECS(EC#)】
203-625-9
【Molecular Formula】
C21H24Cl2O4 (Products with the same molecular formula)
【Molecular Weight】
411.32
【Inchi】
InChI=1/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
【Canonical SMILES】
CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl
【MOL File】
148477-71-8.mol

Chemical and Physical Properties

【Appearance】
white power
【Density】
1.28 g/cm3
【Melting Point】
94.8
【Boiling Point】
550.2 °C at 760 mmHg
【Vapour】
3.73E-12mmHg at 25°C
【Refractive Index】
1.57
【Flash Point】
4℃
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:411.31886 [g/mol]
Molecular Formula:C21H24Cl2O4
XLogP3-AA:5.9
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:5
Exact Mass:410.105165
MonoIsotopic Mass:410.105165
Topological Polar Surface Area:52.6
Heavy Atom Count:27
Formal Charge:0
Complexity:634
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:2
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:3
Effective Rotor Count:6.2
Conformer Sampling RMSD:0.8
CID Conformer Count:37

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R43
【Safety Statements 】
S36/37
【Transport】
UN1294 3/PG 2
【Specification】

The Spirodiclofen with the cas number 148477-71-8 is also called Butanoic acid, 2,2-dimethyl-,3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl ester. The IUPAC name is [2-(2,4-dichlorophenyl)-3-oxo-4-oxaspiro[4.5]dec-1-en-1-yl]2,2-dimethylbutanoate. Its molecular formula is C21H24Cl2O4. This chemical should be stored at 0-6°C.

The properties of the chemical are: (1)ACD/LogP: 6.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.36; (4)ACD/LogD (pH 7.4): 6.36; (5)ACD/BCF (pH 5.5): 40123.76; (6)ACD/BCF (pH 7.4): 40123.76; (7)ACD/KOC (pH 5.5): 68659.09; (8)ACD/KOC (pH 7.4): 68659.09; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 104.96 cm3; (15)Molar Volume: 319.6 cm3; (16)Polarizability: 41.61×10-24cm3; (17)Surface Tension: 48.5 dyne/cm; (18)Enthalpy of Vaporization: 83.02 kJ/mol ; (19)Vapour Pressure: 3.73×10-12 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical may cause sensitization by skin contact. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc3ccc(C/1=C(OC(=O)C(C)(C)CC)C2(OC1=O)CCCCC2)c(Cl)c3
(2)InChI: InChI=1/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
(3)InChIKey: DTDSAWVUFPGDMX-UHFFFAOYAX

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