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Home> Hot Product Listed 3   > 3-Chloro-4-(2-thiazolylmethoxy)benzenamine
12542-36-8 structure

3-Chloro-4-(2-thiazolylmethoxy)benzenamine

Iupac Name:acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
CAS No.:12542-36-8
Molecular Weight:578.61
Molecular Formula:C9H7F3N4 (isomer)
Names and Identifiers
Synonyms

3178AC 3-chloro-4-(1,3-thiazol-2-ylmethoxy)aniline 3-chloro-4-(thiazol-2-ylmethoxy)aniline 3-chloro-4-(thiazol-2-ylmethoxy)-phenylamine 3-chloro-4-[(1,3-thiazol-2-yl)methoxy]aniline 545c794 AJ-124974 AK102055 AKOS016004230 AN-27058 ANW-62415 AX8233594 benzenamine, 3-chloro-4-(2-thiazolylmethoxy)- CTK8B9375 DB-076264 DTXSID80694805 FT-0718739 JJEQRKWRPXQPTD-UHFFFAOYSA-N KB-181565 KS-0000067C mfcd16620515 MOLPORT-023-332-051 SCHEMBL2986980 TC-151160 ZINC82049731

Inchi
InChI=1S/C30H30O8.C2H4O2/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36;1-2(3)4/h7-12,33-38H,1-6H3;1H3,(H,3,4)
InChkey
NIOHNDKHQHVLKA-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C.CC(=O)O
Properties
Melting Point
164-168°C
Boiling Point
318.3°C at 760 mmHg
Safety and Handling
Risk Statements
22-40
Safety Statements
22-36
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H351 Suspected of causing cancer

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+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

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:578.61g/mol
  • Molecular Formula:C9H7F3N4
  • Compound Is Canonicalized:True
  • Exact Mass:578.215
  • Monoisotopic Mass:578.215
  • Complexity:811
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:193A^2
  • Heavy Atom Count:42
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAGgAACAAADQSgmAIyDsAAAgCI AijSiAACAAAkIAAAiAEEiMgJJjaCFRKAcUEk4BEJmQfK6PSO4AADAAAYQADAAAYAADCAAAAAAAAA AA==
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