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Home> Encyclopedia >   /  Agrochemical Intermediates  /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Other Chemicals  /  Other Inorganic Chemicals
2-(5-Bromo-1,2-dihydro-2-oxo-1-phenyl-3-pyridinyl)benzonitrile structure
2-(5-Bromo-1,2-dihydro-2-oxo-1-phenyl-3-pyridinyl)benzonitrile structure

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
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

5. Computational chemical data
  • Molecular Weight:129.15858g/mol
  • Molecular Formula:C9H6N2OS
  • 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 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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