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Home> Hot Product Listed 4   > 4-(2-Oxo-1(2H)-pyridinyl)benzonitrile
119-36-8 structure

4-(2-Oxo-1(2H)-pyridinyl)benzonitrile

CAS No.:119-36-8
Molecular Weight:152.14732
Molecular Formula:C11H9NO (isomer)
Names and Identifiers
Synonyms

1-(4-Cyanophenyl)-1H-pyridin-2-one

Inchi
InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
Canonical Smiles
COC(=O)C1=CC=CC=C1O
Properties
Melting Point
19.4℃
Boiling Point
512.9 °C at 760 mmHg
Refractive Index
1.523
Flash Point
444.6°Cat760mmHg
Safety and Handling
Risk Statements
R22;R36/38
Safety Statements
S24/25
Specification

The systematic name of 4-(2-Oxo-1(2H)-pyridinyl)benzonitrile is 4-(2-Oxo-1-pyridyl)benzonitrile. With the CAS registry number 444002-96-4, it is also named as 1-(4-Cyanophenyl)-1H-pyridin-2-one. In addition, its molecular formula is C12H8N2O and its molecular weight is 196.2. 

The other characteristics of 4-(2-Oxo-1(2H)-pyridinyl)benzonitrile can be summarized as: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 10.375; (4)ACD/KOC (pH 7.4): 10.375; (5)H bond acceptors: 3; (6)H bond donors: 0; (7)Freely Rotating Bonds: 1; (8)Polar Surface Area: 44.1 Å2; (9)Index of Refraction: 1.653; (10)Molar Refractivity: 56.246 cm3; (11)Molar Volume: 153.595 cm3; (12)Polarizability: 22.297×10-24cm3; (13)Surface Tension: 60.755 dyne/cm; (14)Density: 1.277 g/cm3; (15)Flash Point: 210.496 °C; (16)Melting point: 165-166 °C; (17)Enthalpy of Vaporization: 67.893 kJ/mol; (18)Boiling Point: 424.443 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:c1ccn(c(=O)c1)c2ccc(cc2)C#N
(2)InChI:InChI=1/C12H8N2O/c13-9-10-4-6-11(7-5-10)14-8-2-1-3-12(14)15/h1-8H
(3)InChIKey:YWUBPOQDSWXEOL-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C12H8N2O/c13-9-10-4-6-11(7-5-10)14-8-2-1-3-12(14)15/h1-8H
(5)Std. InChIKey:YWUBPOQDSWXEOL-UHFFFAOYSA-N

Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 1000_10000 view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
NOVACYL SAS 2015
Symrise AG 2013
OLON Spa 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:152.14732g/mol
  • Molecular Formula:C11H9NO
  • XLogP3-AA:2.3
  • Exact Mass:152.047344
  • Monoisotopic Mass:152.047344
  • Complexity:144
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:11
  • 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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Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-571-87758773
  • Fax:86-571-86821328
  • Tel:0086-571-86722205
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