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85785-20-2

Basic Information
CAS No.: 85785-20-2
Name: ESPROCARB
Article Data: 5
Molecular Structure:
Molecular Structure of 85785-20-2 (ESPROCARB)
Formula: C15H23 N O S
Molecular Weight: 265.42
Synonyms: Carbamothioicacid, (1,2-dimethylpropyl)ethyl-, S-(phenylmethyl) ester (9CI); Esprocarb; R22957; SC 2957
Density: 1.033g/cm3
Melting Point: <25℃
Boiling Point: 357.4°Cat760mmHg
Flash Point: 170°C
Hazard Symbols: N
Risk Codes: 51/53
Safety: Low toxicity by ingestion, inhalation, and skin contact. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 45.61000
LogP: 4.40620
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Chemistry

Molecule structure of S-(Phenylmethyl) (1,2-dimethylpropyl)ethylcarbamothioate (CAS NO.85785-20-2) :

IUPAC Name: S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate 
Molecular Weight: 265.41422 g/mol
Molecular Formula: C15H23NOS 
Density: 1.033 g/cm3 
Boiling Point: 357.4 °C at 760 mmHg 
Flash Point: 170 °C
Index of Refraction: 1.534
Molar Refractivity: 79.89 cm3
Molar Volume: 256.8 cm3
Polarizability: 31.67× 10-24 cm3
Surface Tension: 38.1 dyne/cm 
Enthalpy of Vaporization: 60.28 kJ/mol
Vapour Pressure: 2.73E-05 mmHg at 25 °C
XLogP3: 4.6
H-Bond Acceptor: 1
Rotatable Bond Count: 6
Exact Mass: 265.150035
MonoIsotopic Mass: 265.150035
Topological Polar Surface Area: 20.3
Heavy Atom Count: 18
Complexity: 249
Canonical SMILES: CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1
InChI: InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3
InChIKey: BXEHUCNTIZGSOJ-UHFFFAOYSA-N
Storage Temp.: 0-6 °C

Toxicity Data With Reference

1.    

orl-rat LD50:>2 g/kg

    PEMNDP    Pesticide Manual. 9 (1991),338.
2.    

skn-rat LD50:>2 g/kg

    PEMNDP    Pesticide Manual. 9 (1991),338.
3.    

unr-qal LD50:>2 g/kg

    PEMNDP    Pesticide Manual. 9 (1991),338.
4.    

ihl-uns LC50:>4 g/m3/4H

    PEMNDP    Pesticide Manual. 9 (1991),338.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Low toxicity by ingestion, inhalation, and skin contact. When heated to decomposition it emits toxic vapors of NOx and SOx.
Hazard Codes: DangerousN
Risk Statements: 51/53 
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 60 
S60:This material and its container must be disposed of as hazardous waste.
RIDADR: UN3082 9/PG 3
RTECS: FD3830000

Specification

 S-(Phenylmethyl) (1,2-dimethylpropyl)ethylcarbamothioate (CAS NO.85785-20-2) is also called Esprocarb ; Fuji grass ; S-Benzyl 1,2-dimethylpropyl(ethyl)thiocarbamate (IUPAC) ; SC 2957 ; Carbamothioic acid, (1,2-dimethylpropyl)ethyl-, S-
(phenylmethyl) ester .