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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SH276
- Purity:99%Packing: 200kg/bag FOB
- Price:
- Time: 2021/02/05
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