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Home> Hot Product Listed T   > T6743319
82657-04-3 structure

T6743319

Iupac Name:(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CAS No.:82657-04-3
Molecular Weight:422.872
Molecular Formula:C17H17BRN4O (isomer)
Names and Identifiers
Synonyms

6-amino-1-benzyl-5-[(3-methoxypropyl)(propyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione MCULE-3691645920 MOLPORT-009-078-609 Z646244086 ZINC52448520

Inchi
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3
InChkey
OMFRMAHOUUJSGP-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3
Isomers Smiles
CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)C3=CC=CC=C3
Properties
Melting Point
68-71℃
Safety and Handling
Risk Statements
R20/21/22;R50/53
Safety Statements
S13;S60;S61
HazardClass
6.1(b)
PackingGroup
III
Transport
UN 2588
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 82657-04-3 EC: T6743319 ·ECHA C&L Inventory for CAS: CAS: 82657-04-3 EC: T6743319
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Skin sensitization, Category 1B

Acute toxicity - Inhalation, Category 3

Carcinogenicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H317 May cause an allergic skin reaction

H331 Toxic if inhaled

H351 Suspected of causing cancer

H372 Causes damage to organs through prolonged or repeated exposure

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026

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

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:422.872g/mol
  • Molecular Formula:C17H17BRN4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:6
  • Exact Mass:422.126
  • Monoisotopic Mass:422.126
  • Complexity:622
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MYAEAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAGwIAAAAADwKgmBIyCIAABACI AiDSCAACAAAgAAAIiAEACIgIJjKAMRiCMAAkwAEIqAeIwPAPgAACAAAQAAAAAAQAACAAAAAAAAAA AA==
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