3-Cyanopyridine

Iupac Name：pyridine-3-carbonitrile

Molecular Weight：104.10936

Modify Date.: 2022-11-11 00:37

Introduction: white to beige solid The cyanopyridines are as follows: 2-cyano-:A white to tan liquid or solid. Almond odor. Boilingpoint=2213℃ ; freezing/melting point=27℃ ; flashpoint=89℃ . 3-cyano-: a colorless liquid or gray crystal-line solid.ChEBI: A nitrile that is pyridine substituted by a cyano group at position 3. View more+

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1. Names and Identifiers

1.1 Name: 3-Cyanopyridine
1.2 Synonyms: 3-Azabenzonitrile 3-Pyridinecarbonitrile 3-Pyridinenitrile 3-Pyridyl cyanide 3-Pyridylcarbonitrile BETA-CYANOPYRIDINE IFLAB-BB F2108-0102 NICOTINE ACID NITRILE NICOTINIC ACID NITRILE NICOTINONITRILE NSC 17558 Pyridine-3-carbonitrile SPECS AC-907/25014098 TIMTEC-BB SBB007554 β-Cyanopyridine

1.3 CAS No.: 100-54-9

1.4 CID: 79

1.5 EINECS(EC#): 202-863-0

1.6 Molecular Formula: C6H4N2 (isomer)

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

1.8 InChkey: GZPHSAQLYPIAIN-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CN=C1)C#N

1.10 Isomers Smiles: C1=CC(=CN=C1)C#N

2. Properties

2.1 Density: 1.159

2.1 Melting point: 47-51℃

2.1 Boiling point: 201℃

2.1 Refractive index: 1.542

2.1 Flash Point: 84℃

2.1 Precise Quality: 104.03700

2.1 PSA: 36.68000

2.1 logP: 0.95328

2.1 Solubility: 140g/l

2.2 Appearance: white to off-white crystalline powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to beige solid

2.5 Color/Form: NEEDLES FROM PETROLEUM ETHER
Colorless liquid

2.6 HenrysLawConstant: 2.74e-07 atm-m3/mole

2.7 pKa: pK1:1.45(+1) (25°C)

2.8 Water Solubility: 140 g/L (20 oC)

2.9 Spectral Properties: MAX ABSORPTION (CYCLOHEXANE): 265 NM (LOG E= 3.35), 279 NM SHOULDER (LOG E= 2.63); SADTLER REFERENCE NUMBER: 17192 (IR, PRISM), 8720 (IR, GRATING)
IR: COB 883 (Coblentz Society Spectral Collection)
UV: SAD 5426 (Sadtler Research Laboratories Spectral Collection)
NMR: SAD 3278 (Sadtler Research Laboratories Spectral Collection)
MS: NIST 70784 (NIST/EPA MSDC Mass Spectral Database 1990 version)

2.10 Stability: Incompatible with strong oxidizing agents, strong reducing agents, strong acids, strong bases.

2.11 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Definition: ChEBI: A nitrile that is pyridine substituted by a cyano group at position 3.

3.2 Potential Exposure: Limits in AirNIOSH IDLH525 mg/m3NIOSH REL: (nitriles) 2 ppm, Ceiling Concentration, notto be exceeded in any 15-minute work period.

3.3 Purification Methods: It is recrystallised to constant melting point from o-xylene/hexane. [Beilstein 22/2 V 115.]

3.4 Shipping: UN3276 Nitriles, liquid, toxic, n.o.s., HazardClass: 6.1; Labels: 6.1-Poisonous materials, TechnicalName Required, Potential Inhalation Hazard (SpecialProvision 5).

3.5 Usage: Org synthesis.

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R22;R36/37/38

4.1 Safety Statements: S26;S36/37/39

4.1 Packing Group: I; II; III

4.1 Octanol/Water Partition Coefficient: log Kow = 0.36

4.2 Other Preventative Measures: SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

4.3 Hazard Class: 6.1

4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.4 RIDADR: HAZARD

4.4 Incompatibilities: Oxidizing agents, such as perchlorates,peroxides, and permanganates. Nitriles may polymerize inthe presence of metals and some metal compounds. Theyare incompatible with acids; mixing nitriles with strongoxidizing acids can lead to extremely violent reactions.Nitriles are generally incompatible with other oxidizingagents such as peroxides and epoxides. The combination ofbases and nitriles can produce hydrogen cyanide. Nitrilesare hydrolyzed in both aqueous acid and base to give car-boxylic acids (or salts of carboxylic acids). These reactionsgenerate heat. Peroxides convert nitriles to amides. Nitrilescan react vigorously with reducing agents. Acetonitrile andpropionitrile are soluble in water, but nitriles higher thanpropionitrile have low aqueous solubility. They are alsoinsoluble in aqueous acids. 3-Cyanopyridine Preparation Products And Raw materials Preparation Products

4.5 WGK Germany: 3

4.5 RTECS: QT3030000

4.5 Protective Equipment and Clothing: Pyridine and its derivatives cause local irritation on contact with the skin, mucous membranes and cornea. /Pyridine and its derivatives/

4.6 Skin, Eye, and Respiratory Irritations: Pyridine and its derivatives cause local irritation on contact with the skin, mucous membranes and cornea. /Pyridine and its derivatives/

4.7 Safety: Hazard Codes:Xn
Risk Statements:22-36/37/38
22:Harmful if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:22-24/25-36/37/39-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany:3
HS Code:29333999
Hazardous Substances Data:100-54-9(Hazardous Substances Data)

4.8 Specification: white to beige solid
Safety Statements:22-24/25-36/37/39-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H318 Causes serious eye damage
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.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

100-54-9Total: 9 Synthesis Route

98-92-0 673 Suppliers

100-54-9 236 Suppliers

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Literatures:
Bulletin of the Chemical Society of Japan, , vol. 67, # 6 p. 1759 - 1761
Yield: ~79%

100-55-0 156 Suppliers

500-22-1 179 Suppliers

100-54-9 236 Suppliers

Literatures:
Oishi, Takamichi; Yamaguchi, Kazuya; Mizuno, Noritaka Angewandte Chemie, International Edition, 2009 , vol. 48, # 34 p. 6286 - 6288 Angewandte Chemie, 2009 , vol. 121, # 34 p. 6404 - 6406
Yield: null

108-99-6 127 Suppliers

110-86-1 85 Suppliers

500-22-1 179 Suppliers

100-54-9 236 Suppliers

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Literatures:
Chesalov, Yuriy A.; Andrushkevich, Tamara V.; Sobolev, Vladimir I.; Chernobay, Galina B. Journal of Molecular Catalysis A: Chemical, 2013 , vol. 380, p. 118 - 130
Yield: null

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7. Computational chemical data

Molecular Weight: 104.10936g/mol
Molecular Formula: C₆H₄N₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 104.037448136
Monoisotopic Mass: 104.037448136
Complexity: 111
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 36.7
Heavy Atom Count: 8
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: AAADcYBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAADADBGgQ8gJIIEACwBjBnRACigCAxAiAI2CA4ZJgIoOLAkZGEIAhggADIyA4QAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Question & Answer

Synthesis of 3-cyanopyridine Feb 26 2021
Nicotinonitrile or 3-cyanopyridine is an organic compound with the formula NCC5H4N. The molecule consists of a pyridine ring with a nitrile group attached to the 3-position. Synthesis of 3-cyanopyridine Procedure: In a dry 1-l. round-bottomed flask are placed 100 g. (0.82 mole) of powered nicotinam...

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3-Cyanopyridine CAS 100-54-9