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Home> Hot Product Listed 7   > 7-Azabicyclo[4.1.0]hept-3-ene-7-carboxylicacid,methylester(9CI)
56296-78-7 structure

7-Azabicyclo[4.1.0]hept-3-ene-7-carboxylicacid,methylester(9CI)

Iupac Name:N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CAS No.:56296-78-7
Molecular Weight:345.79
Molecular Formula:C11H13N3O2 (isomer)
Names and Identifiers
Synonyms

7-azabicyclo[4.1.0]hept-3-ene-7-carboxylic acid methyl ester 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylic acid, methyl ester (9ci) AKOS024329195 CTK4I4440 DTXSID60666580 HE342074 MCULE-4765049622 methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate

Inchi
InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H
InChkey
GIYXAJPCNFJEHY-UHFFFAOYSA-N
Canonical Smiles
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl
Properties
Density
1.65
Melting Point
158-159 °C
Refractive Index
1.63
Safety and Handling
Risk Statements
22-38-41
Safety Statements
S26;S36/37/39
PackingGroup
III
Transport
3249
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

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.

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

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:345.79g/mol
  • Molecular Formula:C11H13N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:345.111
  • Monoisotopic Mass:345.111
  • Complexity:308
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:21.3A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6IYAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADBThmBYyBoLABACA AiBCAAACCAAgIAAIiIAOCIgMJiKEsRqGOCCm0BEIqAeQwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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