54910-89-3 wiki

3D Mol Similar

Iupac Name：N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

CAS No.: 54910-89-3

Molecular Weight：345.78707

Modify Date.: 2022-02-11 09:50

Request For Quotation

1. Names and Identifiers

1.1 CAS No.: 54910-89-3

1.2 CID: 3386

1.3 Molecular Formula: C₂₃H₂₈N₆O (isomer)

1.4 Inchi: InChI=1S/C17H18F3NO/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

1.5 InChkey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N

1.6 Canonical Smiles: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F

1.7 Isomers Smiles: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F

2. Properties

3.1 Melting point: 158

3.1 Precise Quality: 309.13400

3.1 PSA: 21.26000

3.1 logP: 4.82590

3. Safety and Handling

4.1 Hazard Class: 8

4.1 WGK Germany: 2

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

Acute toxicity - Inhalation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 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 H330 Fatal if inhaled H336 May cause drowsiness or dizziness H373 May cause damage to organs through prolonged or repeated exposure H410 Very toxic to aquatic life with long lasting effects
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. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P284 [In case of inadequate ventilation] wear respiratory protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 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 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P320 Specific treatment is urgent (see ... on this label). P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P314 Get medical advice/attention if you feel unwell. P391 Collect spillage.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 345.78707g/mol
Molecular Formula: C_₂₃H_₂₈N_₆O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 309.13404868
Monoisotopic Mass: 309.13404868
Complexity: 308
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 21.3
Heavy Atom Count: 22
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: 1
CACTVS Substructure Key Fingerprint: AAADceB6IYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADBThmBYyBoLABACAAiBCAAACCAAgIAAIiIAOCIgMJiKEsRqGOCCm0BEIqAeQwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

Recently Updated : 471273-55-9 471845-79-1 473444-79-0 474377-00-9 476621-76-8 477498-82-1 482576-00-1 482643-11-8 482649-93-4 482652-46-0