Orbencarb
Basic information
- CAS
34622-58-7- Standard SMILES
CCN(CC)C(=O)SCc1ccccc1Cl- InChIKey
LLLFASISUZUJEQ-UHFFFAOYSA-N- Molecular formula
- C12H16ClNOS
- Average molar mass
- 257.78 g/mol
- Monoisotopic mass
- 257.064113
Overview
Orbencarb is a monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-chlorobenzyl group at the the sulfur atom. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a monothiocarbamic ester and a member of monochlorobenzenes.
Names & identifiers
- Preferred name
- Orbencarb
- IUPAC
- S-[(2-chlorophenyl)methyl] N,N-diethylcarbamothioate
- English name
- ORBENCARB
- Molecular formula
- C12H16ClNOS
- Molecular weight
- 257.78
Names & synonyms
Orbencarb34622-58-7LanrayORTHOBENCARBOrbencarb [ISO]Diethylthiocarbamic acid S-(o-chlorobenzyl) esterS-[(2-chlorophenyl)methyl] N,N-diethylcarbamothioateS-(2-Chlorobenzyl)-N,N-diethylthiolcarbamateB 3356BRN 1968914UNII-2AZ38X9JHS2AZ38X9JHS
Show more names
b3356LANRAY(R)orbencarb (bsi,iso)orthobencarb (jmaf)C15740000 OrbencarbORTHOBENCARB STANDARDORBENCARB PESTANAL
Carbamic acid, diethylthio-, S-(o-chlorobenzyl) esterCarbamothioic acid, diethyl-, S-((2-chlorophenyl)methyl) esterCHEBI:7778DTXSID0058061S-(2-chlorobenzyl) diethylcarbamothioateS-2-CHLOROBENZYL DIETHYL(THIOCARBAMATE)S-((2-CHLOROPHENYL)METHYL) N,N-DIETHYLCARBAMOTHIOATECarbamothioic acid, diethyl-, S-[(2-chlorophenyl)methyl] ester
Database identifiers
- CAS
34622-58-7- PubChem CID
- 36867
- DTXSID
DTXSID0058061- ChEBI
CHEBI:7778- UNII
- 2AZ38X9JHS
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 221
Experimental & physicochemical properties
Pesticides
Herbicides
Active substance -> EU Pesticides database: Not approved
LogP3.43
Physicochemical properties
- Melting point
- 9 ℃ · 9℃
- Boiling point
- 158 °C · 158 °C
- Density
- 1.179 · 1.179±0.06 g/cm3(Predicted)
- refractive index
- 20 · n20/D 1.60
- storage temp.
- 0 · 0-6°C
- pka
- -1.28 · -1.28±0.70(Predicted)
- Water Solubility
- 24 mg/L · 24mg/L(temperature not stated)
- BRN
- 1968914 · 1968914
- Henry's Law Constant
- 2 · 2.0×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- Major Application
- agricultureenvironmental
- InChI
- 1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, P316, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information2002/2076
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- EZ7259400
- ridadr
- 2902
- hs_code
- 29302000
- risk_code
- 20/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H302-H331
- Hazard Classifications
Chemistry & industry
Applications
UsesOrbencarb may be used as an analytical reference standard for the quantification of the analyte in water samples using cyclodextrin-modified micellar electro-kinetic chromatography (MEKC).', 'Refer to the productμs Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.
Additional notes
DefinitionChEBI: A monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-chlorobenzyl group at the the sulfur atom.
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