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4-Benzoxazolecarboxylic acid, 2-(4-Methylphenyl)- structure
4-Benzoxazolecarboxylic acid, 2-(4-Methylphenyl)- structure

4-Benzoxazolecarboxylic acid, 2-(4-Methylphenyl)-

Iupac Name:2-nitrobenzonitrile
CAS No.: 612-24-8
Molecular Weight:148.11886
Modify Date.: 2022-04-18 00:27
1. Names and Identifiers
1.1 Name
4-Benzoxazolecarboxylic acid, 2-(4-Methylphenyl)-
1.2 CAS No.
612-24-8
1.3 CID
11922
1.4 Molecular Formula
C8H8ClNO2 (isomer)
1.5 Inchi
InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
1.6 InChkey
SWBDKCMOLSUXRH-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C(=C1)C#N)[N+](=O)[O-]
1.8 Isomers Smiles
C1=CC=C(C(=C1)C#N)[N+](=O)[O-]
2. Properties
3.1 Density
1.272±0.06 g/cm3(Predicted)
3.1 Melting point
107-109℃
3.1 Refractive index
1.579
3.1 Flash Point
246.0±29.3 °C
3.1 Precise Quality
148.02700
3.1 PSA
69.61000
3.1 logP
1.98968
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R20/22
4.1 Safety Statements
S22;S24/25
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H302-H332
4.1 RIDADR
3276
4.1 WGK Germany
3
4.1 RTECS
DI4903000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

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

P330 Rinse mouth.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 148.11886g/mol
  • Molecular Formula: C8H8ClNO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 148.027277375
  • Monoisotopic Mass: 148.027277375
  • Complexity: 200
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 69.6
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAADAiBGAAwwIAQQACRBiRCQwCiAAAgAgAoiAAAZIoIoCKAkZGAIABggAAIyA8QgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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