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Benzene, [(butylseleno)methyl]- structure
Benzene, [(butylseleno)methyl]- structure

Benzene, [(butylseleno)methyl]-

Iupac Name:4-(trifluoromethyl)aniline
CAS No.:455-14-1
Molecular Weight:161.12445
1. Names and Identifiers
1.1 Name
Benzene, [(butylseleno)methyl]-
1.2 Synonyms

32343-96-7 Benzene, [(butylseleno)methyl]- Butylbenzyl selenide Butylselanylmethylbenzene CTK1B9291 DTXSID50453062

1.3 CAS No.
455-14-1
1.4 CID
9964
1.5 Molecular Formula
C19H26O5 (isomer)
1.6 Inchi
InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
1.7 InChkey
ODGIMMLDVSWADK-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C(F)(F)F)N
1.9 Isomers Smiles
C1=CC(=CC=C1C(F)(F)F)N
2. 3D Conformer
3. Properties
3.1 Melting Point
3-8℃
3.2 Vapour
0.554mmHg at 25°C
3.3 Refractive Index
1.483-1.485
4. Safety and Handling
4.1 Risk Statements
R20/21/22;R33;R36/37/38
4.2 Safety Statements
S26;S36/37/39
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
UN 2810 6.1/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 1

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)

H301 Toxic if swallowed

H318 Causes serious eye damage

H331 Toxic if inhaled

H372 Causes damage to organs through prolonged or repeated exposure

H400 Very toxic to aquatic life

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

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

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:161.12445g/mol
  • Molecular Formula:C19H26O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:161.04523368
  • Monoisotopic Mass:161.04523368
  • Complexity:124
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:26
  • Heavy Atom Count:11
  • 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:1
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