Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
 structure
 structure

Iupac Name:N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CAS No.: 59333-67-4
Molecular Weight:345.78700
Modify Date.: 2021-08-10 17:53
1. Names and Identifiers
1.1 CAS No.
59333-67-4
1.2 CID
62857
1.3 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
1.4 InChkey
GIYXAJPCNFJEHY-UHFFFAOYSA-N
1.5 Canonical Smiles
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl
1.6 Isomers Smiles
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl
2. Properties
3.1 Melting point
158.4-158.9ºC
3.1 Refractive index
1.63
3.1 Precise Quality
345.11100
3.1 PSA
21.26000
3.1 logP
5.62790
3. Safety and Handling
4.1 Risk Statements
R22; R38; R41
4.1 Safety Statements
S26-S36/37/39
4.1 Packing Group
III
4.1 Hazard Class
IRRITANT
4.1 RIDADR
3249
4.1 WGK Germany
3
4.1 RTECS
UI4050000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

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

H315 Causes skin irritation

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.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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

5. Computational chemical data
  • Molecular Weight: 345.78700g/mol
  • Molecular Formula:
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 345.1107264
  • Monoisotopic Mass: 345.1107264
  • Complexity: 308
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 21.3
  • 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: AAADceB6IYAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADBThmBYyBoLABACAAiBCAAACCAAgIAAIiIAOCIgMJiKEsRqGOCCm0BEIqAeQwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==