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Home> Hot Product Listed T   > TRANS,TRANS-4''-(2,3-DIFLUORO-4-METHOXY-PHENYL)-4-PROPYL-BICYCLOHEXYL
375815-87-5 structure

TRANS,TRANS-4''-(2,3-DIFLUORO-4-METHOXY-PHENYL)-4-PROPYL-BICYCLOHEXYL

CAS No.:375815-87-5
Molecular Weight:361.354
Molecular Formula:C8H12O2 (isomer)
Names and Identifiers
Synonyms

(1alpha,1'beta)-4beta-(2,3-difluoro-4-methoxyphenyl)-4'alpha-propyl-1,1'-bi(cyclohexane) 2,3-difluoro-1-methoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]b 3~2~,3~3~-difluoro-3~4~-methoxy-1~4~-propyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl AJ-109352 AKOS022177461 DTXSID10591015 mfcd11053385 SCHEMBL18134229 SCHEMBL8072011 trans,trans-4'-(2,3-difluoro-4-methoxy-phenyl)-4-propyl-bicyclohexyl

Inchi
InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChkey
TWYFGYXQSYOKLK-LREBCSMRSA-N
Canonical Smiles
C1C2CNCC1C3=CC4=NC=CN=C4C=C23.C(C(C(=O)O)O)(C(=O)O)O
Isomers Smiles
C1C2CNCC1C3=CC4=NC=CN=C4C=C23.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
Properties
Melting Point
206-208°C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:361.354g/mol
  • Molecular Formula:C8H12O2
  • Compound Is Canonicalized:True
  • Exact Mass:361.127
  • Monoisotopic Mass:361.127
  • Complexity:388
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:153A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAYAAAAA8WIAABYAAAGCx8AAAHgAQCAAADRzhngY8yLLIEgCo AzT3TAKCgCQxEiAI2KF4dJgJcPbAkZGUYAhlsADJyAdTgMAOiAAAQAAQACAQAACAACAAQQAACAAA AA==
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