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Home> Hot Product Listed 4   > 4-[[[(2-CHLORO-4-METHYLBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
68157-60-8 structure

4-[[[(2-CHLORO-4-METHYLBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID

Iupac Name:1-(2-chloropyridin-4-yl)-3-phenylurea
CAS No.:68157-60-8
Molecular Weight:247.682
Molecular Formula:C8H10CL2O2 (isomer)
Names and Identifiers
Synonyms

BENZOIC ACID, 4-[[[(2-CHLORO-4-METHYLBENZOYL)AMINO]THIOXOMETHYL]AMINO]-

Inchi
InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
InChkey
GPXLRLUVLMHHIK-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
Properties
Density
1.293
Melting Point
170-172℃
Refractive Index
1.705
Safety and Handling
Risk Statements
R36/37
Safety Statements
26-36
Transport
UN3077
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H351 Suspected of causing cancer

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:247.682g/mol
  • Molecular Formula:C8H10CL2O2
  • Compound Is Canonicalized:True
  • Exact Mass:247.051
  • Monoisotopic Mass:247.051
  • Complexity:256
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:54A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgIQAAAACArBEiQ9wJLIEACo ADRnVACCgCAxByAI2CA4ZpiIIGLB09GEJAholALIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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