2-(5-Bromo-1,2-dihydro-2-oxo-1-phenyl-3-pyridinyl)benzonitrile structure

3D Mol Similar

2-(5-Bromo-1,2-dihydro-2-oxo-1-phenyl-3-pyridinyl)benzonitrile

Iupac Name：isoquinoline

CAS No.：119-65-3

Molecular Weight：129.15858

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1. Names and Identifiers

1.1 Name: 2-(5-Bromo-1,2-dihydro-2-oxo-1-phenyl-3-pyridinyl)benzonitrile
1.2 Synonyms: 2-(5-Bromo-2-oxo-1-phenyl-1,2-dihydropyridin-3-yl)benzonitrile 5-Bromo-3-(2-cyanophenyl)-1-phenyl-1,2-dihydropyridin-2-one Benzonitrile, 2-(5-bromo-1,2-dihydro-2-oxo-1-phenyl-3-pyridinyl)-

1.3 CAS No.: 119-65-3

1.4 CID: 8405

1.5 Molecular Formula: C₉H₆N₂OS (isomer)

1.6 Inchi: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

1.7 InChkey: AWJUIBRHMBBTKR-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C2C=NC=CC2=C1

1.9 Isomers Smiles: C1=CC=C2C=NC=CC2=C1

2. Properties

3.1 Melting point: 24-28℃

3.1 Refractive index: 1.623

3.1 Vapour pressure: 0.0506mmHg at 25°C

3.1 Precise Quality: 129.05800

3.1 PSA: 12.89000

3.1 logP: 2.23480

3. Safety and Handling

4.1 Risk Statements: R22;R24;R38

4.1 Safety Statements: S36/37/39;S45

4.1 Packing Group: II

4.1 Hazard Class: 6.1

4.1 RIDADR: UN 2811

4.1 WGK Germany: 2

4.1 RTECS: NW6825000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Carcinogenicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H311 Toxic in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H350 May cause cancer
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. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. 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. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	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. Computational chemical data

Molecular Weight：129.15858g/mol
Molecular Formula：C_₉H_₆N_₂OS
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：129.057849228
Monoisotopic Mass：129.057849228
Complexity：111
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：12.9
Heavy Atom Count：10
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

Isoquinoline - Synthesis, Applications and Scope Jan 07 2021
Isoquinoline is an aromatic organic chemical compound, which is a structural isomer of quinoline. It is also known as leucoline. The structure of isoquinoline consists of a pyridine ring fused to a benzene ring. It is a colorless liquid with an unpleasant odor. Isoquinoline is a weak base which pro...

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