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5836-10-2

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Basic Information
CAS No.: 5836-10-2
Name: CHLOROPROPYLATE
Molecular Structure:
Molecular Structure of 5836-10-2 (CHLOROPROPYLATE)
Formula: C17H16 Cl2 O3
Molecular Weight: 339.218
Synonyms: Benzilicacid, 4,4'-dichloro-, isopropyl ester (7CI,8CI); Acaralate; Chloropropylate;ENT 26999; Isopropyl 4,4'-dichlorobenzilate; Rospin; Rospine
Density: 1.299g/cm3
Melting Point: 73oC
Boiling Point: 457.7°Cat760mmHg
Flash Point: 230.6°C
Solubility: 10mg/L(room temperature)
Hazard Symbols: Xi
Risk Codes: 41
Safety: Moderately toxic by ingestion. Mildly toxic by skin contact. A skin and severe eye irritant. When heated to decomposition it emits toxic fumes of Cl−. Used as a miticide for apples and pears.
PSA: 46.53000
LogP: 4.18090
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Chemistry

Molecule structure of Propyl p,p'-dichlorobenzilate (CAS NO.5836-10-2):

IUPAC Name: Propan-2-yl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate 
Molecular Weight: 339.21314 g/mol
Molecular Formula: C17H16Cl2O3 
Density: 1.299 g/cm3 
Boiling Point: 457.7 °C at 760 mmHg 
Flash Point: 230.6 °C
Index of Refraction: 1.578
Molar Refractivity: 86.72 cm3
Molar Volume: 260.9 cm3
Polarizability: 34.38×10-24 cm3
Surface Tension: 46 dyne/cm 
Enthalpy of Vaporization: 75.64 kJ/mol
Vapour Pressure: 3.6E-09 mmHg at 25 °C
XLogP3-AA: 4.7
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Exact Mass: 338.04765
MonoIsotopic Mass: 338.04765
Topological Polar Surface Area: 46.5
Heavy Atom Count: 22
Complexity: 348
Canonical SMILES: CC(C)OC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O
InChI: InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
InChIKey: AXGUBXVWZBFQGA-UHFFFAOYSA-N
EINECS: 227-421-4
Product Categories: Alphabetic; Analytical Standards; I

Toxicity Data With Reference

1.    

skn-rbt 125 mg open MLD

     CIGET*    Ciba-Geigy Toxicology Data/Indexes, 1977 .(Ciba-Geigy Corp.,Ardsley, NY.: )1977.
2.    

eye-rbt 25 mg SEV

     CIGET*    Ciba-Geigy Toxicology Data/Indexes, 1977 .(Ciba-Geigy Corp.,Ardsley, NY.: )1977.
3.    

orl-rat LD50:5 g/kg

     28ZEAL    Pesticide Index. 4 (1969),256.
4.    

orl-mus LD50:5 g/kg

     28ZEAL    Pesticide Index. 4 (1969),256.
5.    

skn-rbt LD50:10,200 mg/kg

     CIGET*    Ciba-Geigy Toxicology Data/Indexes, 1977 .(Ciba-Geigy Corp.,Ardsley, NY.: )1977.
6.    

orl-ckn LD50:2500 mg/kg

     31ZOAD    Pesticide Manual. 1 (1968),94.
7.    

orl-bwd LD50:2500 mg/kg

     28ZEAL    Pesticide Index. 4 (1969),256.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 41 
R41:Risk of serious damage to the eyes.
Safety Statements: 26-39 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S39:Wear eye / face protection.
RTECS: DD2450000
Moderately toxic by ingestion. Mildly toxic by skin contact. A skin and severe eye irritant. When heated to decomposition it emits toxic fumes of Cl−. Used as a miticide for apples and pears.

Specification

 Propyl p,p'-dichlorobenzilate (CAS NO.5836-10-2) is also named as 1-Methylethyl 4-chloro-alpha-(4-chlorophenyl)-alpha-
hydroxybenzeneacetate ; 4-10-00-01276 (Beilstein Handbook Reference) ; AI3-26999 ; Acaralate ; BRN 2757308 ; Benzeneacetic acid, 4-chloro-alpha-(4-chlorophenyl)-alpha-hydroxy-, 1-methylethyl ester ; Benzeneacetic acid, 4-chloro-alpha-(4-chlorophenyl)-alpha-hydroxy-1-methylethyl ester (9CI) ; Benzilic acid, 4,4'-dichloro-, isopropyl ester ; Caswell No. 511B ; Chlormite ; Chloropropylate ; Chlorpropylat ; Chlorpropylat [Czech] ; Chlorpropylate ; ENT 26,999 ; EPA Pesticide ; Chemical Code 026801 ; G 24,163 ; G 24163 ; Geigy 24163 ; Gesakur ; HSDB 1732 ; Isopropyl 2-(4,4'-dichlorophenyl)-2-hydroxyacetate ; Isopropyl 4,4'-dichlorobenzilate ; Isopropyl-4,4'-dichlorobenzilate ; Isopropylester kyseliny 4,4'-dichlorbenzilove ; Isopropylester kyseliny 4,4'-dichlorbenzilove [Czech] ; Rospan ; Rospin ; Rospine . Propyl p,p'-dichlorobenzilate (CAS NO.5836-10-2) is moderate toxic. It will produce toxic chlorine gas when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Propyl p,p'-dichlorobenzilate (CAS NO.5836-10-2) separate from raw materials of food.