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Home> Hot Product Listed T   > T6654026
745-65-3 structure

T6654026

CAS No.:745-65-3
Molecular Weight:354.48096
Molecular Formula:C12H11BRN2O3S (isomer)
Names and Identifiers
Synonyms

MCULE-8347711956 MOLPORT-009-055-460 n-(cyclobutylmethyl)-4-methyl-1,3-thiazole-5-carboxamide Z422516090 ZINC46786917

Inchi
InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17?,19+/m0/s1
Canonical Smiles
CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
Isomers Smiles
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
Properties
Melting Point
115-116℃
Alpha
-64 o (C=1.0, C2H5OH)
HS Code
29375000
Safety and Handling
Risk Statements
R22
Safety Statements
S36
HazardClass
6.1(b)
PackingGroup
III
Transport
UN 2811
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 745-65-3 EC: T6654026 ·ECHA C&L Inventory for CAS: CAS: 745-65-3 EC: T6654026
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

Response

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

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

P330 Rinse mouth.

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

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:354.48096g/mol
  • Molecular Formula:C12H11BRN2O3S
  • XLogP3-AA:3.2
  • Exact Mass:354.240624
  • Monoisotopic Mass:354.240624
  • Complexity:432
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:94.8
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
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  • Fax:0086-27-59524646
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:0086-571-86722205
  • Fax:0086-571-86722205
  • Tel:+86-0592-5567629
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