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1-Phthalazinamine, N-[3-(pentyloxy)phenyl]-4-(4-pyridinylmethyl)- structure
1-Phthalazinamine, N-[3-(pentyloxy)phenyl]-4-(4-pyridinylmethyl)- structure

1-Phthalazinamine, N-[3-(pentyloxy)phenyl]-4-(4-pyridinylmethyl)-

Iupac Name:dideuteriomethanone
CAS No.:32008-59-6
Molecular Weight:32.038
1. Names and Identifiers
1.1 Name
1-Phthalazinamine, N-[3-(pentyloxy)phenyl]-4-(4-pyridinylmethyl)-
1.2 CAS No.
32008-59-6
1.3 CID
123127
1.4 Molecular Formula
C20H14ClN3O (isomer)
1.5 Inchi
InChI=1S/CH2O/c1-2/h1H2/i1D2
1.6 InChkey
WSFSSNUMVMOOMR-DICFDUPASA-N
1.7 Canonical Smiles
C=O
1.8 Isomers Smiles
[2H]C(=O)[2H]
2. Properties
3.1 Melting Point
170 °C (dec.)(lit.)
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.2 Safety Statements
safetyDesc
4.3 Transport
UN 2213 4.1/PG 3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable solids, Category 2

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 4

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H228 Flammable solid

H302 Harmful if swallowed

H312 Harmful in contact with skin

H317 May cause an allergic skin reaction

H332 Harmful if inhaled

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

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

P240 Ground and bond container and receiving equipment.

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

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

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

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

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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

P312 Call a POISON CENTER/doctor/…if you feel unwell.

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

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

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

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

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:32.038g/mol
  • Molecular Formula:C20H14ClN3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.2
  • Exact Mass:32.023118175
  • Monoisotopic Mass:32.023118175
  • Complexity:2
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:2
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:2
  • Covalently-Bonded Unit Count:1
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