Benzenepropanal, 4-bromo-2-fluoro-β-oxo- structure

3D Mol Similar

Benzenepropanal, 4-bromo-2-fluoro-β-oxo-

Iupac Name：benzene-1,4-diamine

CAS No.：106-50-3

Molecular Weight：108.14112

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1. Names and Identifiers

1.1 Name: Benzenepropanal, 4-bromo-2-fluoro-β-oxo-

2. Properties

3.1 Melting point: 138-143℃

3.1 Refractive index: 1.66

3.1 Vapour pressure: 0.00817mmHg at 25°C

3.1 Precise Quality: 108.06900

3.1 PSA: 52.04000

3.1 logP: 2.01340

3.1 pKa: 3.82±0.23(Predicted)

3. Safety and Handling

4.1 Symbol: GHS06, GHS08, GHS09

4.1 Signal Word: Danger

4.1 Risk Statements: R23/24/25;R36;R43;R50/53

4.1 Safety Statements: S28;S36/37;S45;S60;S61

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 Hazard Declaration: H301 + H311 + H331-H317-H319-H370-H410

4.1 RIDADR: UN 1673

4.1 Caution Statement: P260-P273-P280-P301 + P310-P305 + P351 + P338-P311

4.1 WGK Germany: 3

4.1 RTECS: SS8050000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Eye irritation, Category 2

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 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 H311 Toxic in contact with skin H319 Causes serious eye irritation H317 May cause an allergic skin reaction H331 Toxic if inhaled 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. P272 Contaminated work clothing should not be allowed out of the workplace. P271 Use only outdoors or in a well-ventilated area. 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. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all 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. P337+P313 If eye irritation persists: Get medical advice/attention. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P311 Call a POISON CENTER/doctor/\u2026 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

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5. Computational chemical data

Molecular Weight：108.14112g/mol
Molecular Formula：C_₁₂H_₁₈Cl_₂N_₂O
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：108.068748264
Monoisotopic Mass：108.068748264
Complexity：54.9
Rotatable Bond Count：0
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：52
Heavy Atom Count：8
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

Theoretical p-Phenylenediamine synthesis Aug 08 2021
I am thinking on an alternative synthesis of pPDA, in which I need counsel. I was thinking about these easy reactions, and I want to ask if it can be done, or maybe you can hint me some reference. I am trough the reading of nitration and reduction of aniline, or from 4-nitrochlorobenzene or the DuP...
P-phenylenediamine Production Process Jul 17 2021
How p-phenylenediamine (PPD) is produced? PPD is used as raw material for Kevlar (Para amid Fiber).

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