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1-(2,3-DICHLORO-PHENOXYMETHYL)-4-NITRO-1H-PYRAZOLE structure
1-(2,3-DICHLORO-PHENOXYMETHYL)-4-NITRO-1H-PYRAZOLE structure

1-(2,3-DICHLORO-PHENOXYMETHYL)-4-NITRO-1H-PYRAZOLE

Iupac Name:1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CAS No.:40470-68-6
Molecular Weight:418.53
1. Names and Identifiers
1.1 Name
1-(2,3-DICHLORO-PHENOXYMETHYL)-4-NITRO-1H-PYRAZOLE
1.2 Synonyms

1-[(2,3-Dichlorophenoxy)methyl]-4-nitro-1H-pyrazole 1H-Pyrazole, 1-[(2,3-dichlorophenoxy)methyl]-4-nitro- AKOS B020503 ART-CHEM-BB B020503 MFCD04969755

1.3 CAS No.
40470-68-6
1.4 CID
6441620
1.5 Molecular Formula
C12H12ClN3O3 (isomer)
1.6 Inchi
InChI=1S/C30H26O2/c1-31-29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)32-2/h3-22H,1-2H3/b21-15+,22-16+
1.7 InChkey
HZAWHDJKNZWAAR-YHARCJFQSA-N
1.8 Canonical Smiles
COC1=CC=CC=C1C=CC2=CC=C(C=C2)C3=CC=C(C=C3)C=CC4=CC=CC=C4OC
1.9 Isomers Smiles
COC1=CC=CC=C1/C=C/C2=CC=C(C=C2)C3=CC=C(C=C3)/C=C/C4=CC=CC=C4OC
2. Properties
3.1 Melting point
216-222°C
3.1 Boiling point
328.7±42.0 °C(Predicted)
3.1 Refractive index
1.676
3.1 Vapour pressure
2.73E-13mmHg at 25°C
3.1 Precise Quality
418.19300
3.1 PSA
18.46000
3.1 logP
7.71160
3. Safety and Handling
4.1 Risk Statements
S36/37-S61-S36/37/39-S29-S26-S22
4.1 Safety Statements
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . R50:Very Toxic to aquatic organisms. R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R36/37/38:Irritating to eyes, respiratory
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 RIDADR
20kgs
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:418.53g/mol
  • Molecular Formula:C12H12ClN3O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:8
  • Exact Mass:418.193280068
  • Monoisotopic Mass:418.193280068
  • Complexity:528
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:18.5
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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