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2,4-Hexadiene, 1-fluoro-, (2E,4E)- structure
2,4-Hexadiene, 1-fluoro-, (2E,4E)- structure

2,4-Hexadiene, 1-fluoro-, (2E,4E)-

Iupac Name:(2,4-dinitrophenyl)hydrazine
CAS No.:119-26-6
Molecular Weight:198.13624
1. Names and Identifiers
1.1 Name
2,4-Hexadiene, 1-fluoro-, (2E,4E)-
1.2 Synonyms

1-fluorohexa-2,4-diene 207306-24-9 CTK0J8496 DTXSID30708385

1.3 CAS No.
119-26-6
1.4 CID
3772977
1.5 Molecular Formula
C12H24N2O2 (isomer)
1.6 Inchi
InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2
1.7 InChkey
HORQAOAYAYGIBM-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN
1.9 Isomers Smiles
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN
2. Properties
3.1 Melting Point
198-201℃
3.2 Vapour
6.21E-06mmHg at 25°C
3.3 Refractive Index
n20/D 1.374
3. Safety and Handling
4.1 Risk Statements
R1;R11;R22;R40
4.2 Safety Statements
S16;S36/37;S45;S48
4.3 HazardClass
4.1
4.4 PackingGroup
II
4.5 Transport
UN 3380
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable solids, Category 1

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H228 Flammable solid

H302 Harmful if swallowed

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.

Response

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

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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:198.13624g/mol
  • Molecular Formula:C12H24N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:198.03890469
  • Monoisotopic Mass:198.03890469
  • Complexity:235
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:130
  • Heavy Atom Count:14
  • 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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