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Home> Encyclopedia >   /  Dyestuff Intermediates  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Amine  /  Other Organic Chemicals
Benzenepropanal, 4-bromo-2-fluoro-β-oxo- structure
Benzenepropanal, 4-bromo-2-fluoro-β-oxo- structure

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

Iupac Name:benzene-1,4-diamine
CAS No.:106-50-3
Molecular Weight:108.14112
1. Names and Identifiers
1.1 Name
Benzenepropanal, 4-bromo-2-fluoro-β-oxo-
1.2 CAS No.
106-50-3
1.3 CID
7814
1.4 Molecular Formula
C12H18Cl2N2O (isomer)
1.5 Inchi
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
1.6 InChkey
CBCKQZAAMUWICA-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CC=C1N)N
1.8 Isomers Smiles
C1=CC(=CC=C1N)N
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

5. Computational chemical data
  • Molecular Weight:108.14112g/mol
  • Molecular Formula:C12H18Cl2N2O
  • 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
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