3D Mol Similar

CIS,CIS-MUCONONITRILE

: Iupac Name：hexa-2,4-dienedinitrile; CAS No.: 1557-59-1; Molecular Weight：104.11; Modify Date.: 2022-11-07 09:05

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1. Names and Identifiers

: 1.1 Name; CIS,CIS-MUCONONITRILE; 1.2 Synonyms; (1Z,3Z)-1,3-Butadiene-1,4-dicarbonitrile (1Z,3Z)-1,4-Dicyano-1,3-butadiene (2Z,4Z)-2,4-Hexadienedinitrile (Z,Z)-2,4-Hexadienedinitrile 2,4-Hexadienedinitrile, (2Z,4Z)- CIS,CIS-MUCONONITRILE cis,cis-Mucononitrile((1Z,3Z)-1,3-Butadiene-1,4-dicarbonitrile)

1.3 CAS No.: 1557-59-1

1.4 CID: 277411

1.5 Molecular Formula: C6H4N2 (isomer)

1.6 Inchi: InChI=1S/C6H4N2/c7-5-3-1-2-4-6-8/h1-4H

1.7 InChIkey: QLQYLCRMTTXKHS-UHFFFAOYSA-N

1.8 Canonical Smiles: C(=CC#N)C=CC#N

1.9 Isomers Smiles: C(=CC#N)C=CC#N

2. Properties

2.1 Density: 1.024

2.1 Melting point: 128-131 °C(lit.)

2.1 Boiling point: 244.7°C at 760 mmHg

2.1 Refractive index: 1.498

2.1 Flash Point: 115.6°C

2.1 Precise Quality: 104.03700

2.1 PSA: 47.58000

2.1 logP: 1.14596

3. Safety and Handling

3.1 Hazard Codes: Xn

3.1 Risk Statements: 20/21/22-36/37/38

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes XnRisk Statements 20/21/22-36/37/38Safety Statements 26-37/39WGK Germany 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H332 Harmful if inhaled 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. 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+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. P332+P313 If skin irritation occurs: Get medical advice/attention. 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.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

1H NMR : parameter in CDCl3

1H NMR : parameter in DMSO-d6

IR : KBr disc

IR : nujol mull

Mass

6. Synthesis Route

1557-59-1Total: 11 Synthesis Route

95-54-5 177 Suppliers

1557-59-1 4 Suppliers

Literatures:
Telvekar, Vikas N.; Takale, Balaram S. Tetrahedron Letters, 2010 , vol. 51, # 30 p. 3940 - 3943
Yield: ~97%

71-43-2 202 Suppliers

928-53-0 2 Suppliers

1557-59-1 4 Suppliers

764-42-1 30 Suppliers

Literatures:
Bulletin de la Societe Chimique de France, , vol. 1, # 3-4 p. 149 - 155
Yield: ~15%

71-43-2 202 Suppliers

928-53-0 2 Suppliers

1557-59-1 4 Suppliers

29750-70-7

764-42-1 30 Suppliers

Literatures:
Bulletin de la Societe Chimique de France, , vol. 1, # 3-4 p. 149 - 155
Yield: ~16%

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7. Precursor and Product

precursor:

71-43-2

1008-99-7

762-42-5

110-82-7

10560-67-5

821-10-3

13556-50-8

95-54-5

product :

124-09-4

8. Computational chemical data

Molecular Weight: 104.11g/mol
Molecular Formula: C₆H₄N₂
Compound Is Canonicalized: True
XLogP3-AA: 0.6
Exact Mass: 104.037448136
Monoisotopic Mass: 104.037448136
Complexity: 169
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 47.6
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 2
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACACBAAAAAAAAAACQBCBCAAAgAAAAAAAICAAAAAAIAAAAAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Recommended Suppliers

Global4SuppliersView all >>

Dayang Chem (Hangzhou) Co., Ltd. Diamond member

13YRS

Products:Chemical products
Tel:86-571-88938639
Email:sales-gc@dycnchem.com

cis,cis-Mucononitrile

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/metric ton
Time: 2024/06/17

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(Z,Z)-2,4-Hexadienedinitrile