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Benzenamine, N,N-diphenyl-4-(trifluoromethyl)- structure
Benzenamine, N,N-diphenyl-4-(trifluoromethyl)- structure

Benzenamine, N,N-diphenyl-4-(trifluoromethyl)-

Iupac Name:1-methylpiperazine
CAS No.:109-01-3
Molecular Weight:100.165
1. Names and Identifiers
1.1 Name
Benzenamine, N,N-diphenyl-4-(trifluoromethyl)-
1.2 Synonyms

N,N-Diphenyl-4-(trifluoromethyl)benzenamine

1.3 CAS No.
109-01-3
1.4 CID
53167
1.5 Molecular Formula
C11H17ClN4O (isomer)
1.6 Inchi
InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3
1.7 InChkey
PVOAHINGSUIXLS-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1CCNCC1
1.9 Isomers Smiles
CN1CCNCC1
2. Properties
3.1 Melting point
-6℃
3.1 Boiling point
375.9°C at 760 mmHg
3.1 Refractive index
1.4645-1.4665
3.1 Vapour pressure
6.86mmHg at 25°C
3.1 Precise Quality
100.10000
3.1 PSA
15.27000
3.1 logP
-0.21190
3. Safety and Handling
4.1 Symbol
GHS02, GHS05, GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
R10;R21;R34
4.1 Safety Statements
S16;S26;S36/37/39;S45
4.1 Packing Group
III
4.1 Hazard Class
3
4.1 Hazard Declaration
H226-H312-H314-H331
4.1 RIDADR
UN 2734
4.1 Caution Statement
P261-P280-P305 + P351 + P338-P310
4.1 WGK Germany
2
4.1 RTECS
TM1225000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin corrosion, Category 1B

Skin sensitization, Category 1B

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H314 Causes severe skin burns and eye damage

H317 May cause an allergic skin reaction

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

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

P264 Wash ... thoroughly after handling.

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

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

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:100.165g/mol
  • Molecular Formula:C11H17ClN4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.4
  • Exact Mass:100.100048391
  • Monoisotopic Mass:100.100048391
  • Complexity:48
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:15.3
  • Heavy Atom Count:7
  • 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
6. Question & Answer
  • 1-Methylpiperazine is a colorless liquid. The boiling point of 138℃ (140℃) and relative density of 0.903 (20/4℃), 1.4378 refractive index, a flash point of 42℃, soluble in water, ethyl ether, ethanol, water, methanol and other arbitrary than immiscible in water was alkaline. 1-Methylpiperazine ...
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