1-cyano-2-(2-methylpentan-3-yl)-3-pyridin-4-ylguanidine structure

3D Mol Similar

1-cyano-2-(2-methylpentan-3-yl)-3-pyridin-4-ylguanidine

Iupac Name：1-bromo-2,4-difluorobenzene

CAS No.：348-57-2

Molecular Weight：192.991

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1. Names and Identifiers

1.1 Name: 1-cyano-2-(2-methylpentan-3-yl)-3-pyridin-4-ylguanidine
1.2 Synonyms: 2-cyano-1-(1-ethyl-2-methylpropyl)-3-(4-pyridyl)guanidine AC1L2KTU brn 0411978 CHEMBL313261 CTK5C5595 guanidine, 2-cyano-1-(1-ethyl-2-methylpropyl)-3-(4-pyridyl)- guanidine, 2-cyano-1-(2-methyl-3-pentyl)-3-(4-pyridyl)- guanidine, N-cyano-N''-(1-ethyl-2-methylpropyl)-N'-4-pyridinyl- guanidine, n-cyano-n'-(1-ethyl-2-methylpropyl)-n''-4-pyridinyl- guanidine, n-cyano-n-(1-ethyl-2-methylpropyl)-n-4-pyridinyl- p 1188

1.3 CAS No.: 348-57-2

1.4 CID: 67674

1.5 Molecular Formula: C₁₇H₂₁N₅ (isomer)

1.6 Inchi: InChI=1S/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/h1-3H

1.7 InChkey: MGHBDQZXPCTTIH-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=C(C=C1F)F)Br

1.9 Isomers Smiles: C1=CC(=C(C=C1F)F)Br

2. Properties

3.1 Density: 1.18

3.1 Melting point: -4℃

3.1 Boiling point: 496.5°C at 760 mmHg

3.1 Refractive index: 1.504-1.506

3.1 Flash Point: 175.2°C

3.1 Precise Quality: 191.93900

3.1 PSA: 0.00000

3.1 logP: 2.72730

3. Safety and Handling

4.1 Risk Statements: R10;R36/37/38

4.1 Safety Statements: S16;S26;S37/39

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 RIDADR: UN 1993

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 4

Acute toxicity - Oral, Category 4

Eye irritation, Category 2B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H227 Combustible liquid H302 Harmful if swallowed H320 Causes eye irritation H401 Toxic to aquatic life H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. 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. P273 Avoid release to the environment.
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. 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. P391 Collect spillage.
Storage	P403 Store in a well-ventilated place.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：192.991g/mol
Molecular Formula：C_₁₇H_₂₁N_₅
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：191.93862
Monoisotopic Mass：191.93862
Complexity：97.1
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：0
Heavy Atom Count：9
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

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