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3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(3-methylphenyl)- structure
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(3-methylphenyl)- structure

3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(3-methylphenyl)-

Iupac Name:2-bromopyridine
CAS No.:109-04-6
Molecular Weight:157.998
1. Names and Identifiers
1.1 Name
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(3-methylphenyl)-
1.2 Synonyms

20124-80-5 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(3-methylphenyl)- 3-methyl-1-(3-methylphenyl)-4,5-dihydro-1H-pyrazol-5-one 3-Methyl-1-m-tolyl-5-pyrazolone 5-methyl-2-(3-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one 5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one 5-methyl-2-(m-tolyl)-4H-pyrazol-3-one 5-Methyl-2-m-tolyl-2,4-dihydropyrazol-3-one AKOS000269644 BBL038177 CHEMBL3742311 CTK6C1254 DB-122747 MCULE-9668177085 STK347783 ZINC18217719

1.3 CAS No.
109-04-6
1.4 CID
7973
1.5 Molecular Formula
C7H9OP (isomer)
1.6 Inchi
InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H
1.7 InChkey
IMRWILPUOVGIMU-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=NC(=C1)Br
1.9 Isomers Smiles
C1=CC=NC(=C1)Br
2. 3D Conformer
3. Properties
3.1 Melting Point
193 °C
3.2 Vapour
0.784mmHg at 25°C
3.3 Refractive Index
1.5705-1.5725
4. Safety and Handling
4.1 Risk Statements
R10;R23/24/25;R36/37/38
4.2 Safety Statements
S16;S26;S28;S36/37/39;S38;S45
4.3 HazardClass
6.1
4.4 PackingGroup
II
4.5 Transport
UN 2929 6
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H310 Fatal in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P262 Do not get in eyes, on skin, or on clothing.

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.

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/...

P310 Immediately call a POISON CENTER/doctor/\u2026

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off 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.

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

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

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:157.998g/mol
  • Molecular Formula:C7H9OP
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:156.953
  • Monoisotopic Mass:156.953
  • Complexity:56
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12.9A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBiAAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHABAAAABOADBEgQ8gJIIEACg ADBnRACCgCAxAiQI2CA4ZLgIIOLAkZGEIAhggADIyhYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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