5-Phenyltetrazole
- Iupac Name：5-phenyl-2H-tetrazole
- CAS No.: 18039-42-4
- Molecular Weight：146.14934
- Modify Date.: 2022-11-06 03:51
- Introduction: white to almost white crystalline powder
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1. Names and Identifiers
- 1.1 Name
- 5-Phenyltetrazole
- 1.2 Synonyms
(1H-tetrazol-5-yl)benzene 1H-Tetrazole,1-phenyl- 1-phenyltetrazole 5-Ph-1H-tetrazole 5-phenyl-1,2,3,4-tetrazole 5-phenyl-1H-1,2,3,4-tetrazole 5-Phenyl-1H-tetraazole 5-phenyl-1h-tetrazol 5-Phenyl-1H-tetrazole 5-phenyl-2H-tetraazole 5-phenyl-tetrazol 5-phenyl-tetrazole 5-PHENYTETRAZOLE expandex5pt expandexox5pt kempore50xpt MA 1623 ma1623 MFCD01451271 phenyltetrazole
- 1.3 CAS No.
- 18039-42-4
- 1.4 CID
- 87425
- 1.5 EINECS(EC#)
- 241-950-8
- 1.6 Molecular Formula
- C7H6N4 (isomer)
- 1.7 Inchi
- InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
- 1.8 InChkey
- MARUHZGHZWCEQU-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC=C(C=C1)C2=NNN=N2
- 1.10 Isomers Smiles
- C1=CC=C(C=C1)C2=NNN=N2
2. Properties
- 2.1 Density
- 1.296
- 2.1 Melting point
- 216-219℃
- 2.1 Boiling point
- 330.5 °C at 760 mmHg
- 2.1 Refractive index
- 1.6530 (estimate)
- 2.1 Flash Point
- 161.3 °C
- 2.1 Precise Quality
- 146.05900
- 2.1 PSA
- 54.46000
- 2.1 logP
- 0.86670
- 2.1 Appearance
- white to almost white crystalline powder
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- white to almost white crystalline powder
- 2.4 Color/Form
- White to almost white
- 2.5 pKa
- 4.28±0.10(Predicted)
- 2.6 Water Solubility
- Very soluble
- 2.7 StorageTemp
- Flammables area
3. Safety and Handling
- 3.1 Symbol
- GHS07;
- 3.1 Hazard Codes
- F
- 3.1 Signal Word
- Warning
- 3.1 Risk Statements
- R11;R22;R44
- 3.1 Safety Statements
- S16;S26;S37/39
- 3.1 Packing Group
- III
- 3.1 Hazard Class
- IRRITANT
- 3.1 Hazard Declaration
- H302
- 3.1 RIDADR
- 10kgs
- 3.1 WGK Germany
- 3
- 3.1 RTECS
- XF7538750
4. 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
6. Synthesis Route
18039-42-4Total: 35 Synthesis Route
8. Other Information
- 8.0 Chemical Properties
- white to almost white crystalline powder
9. Computational chemical data
- Molecular Weight: 146.14934g/mol
- Molecular Formula: C7H6N4
- Compound Is Canonicalized: True
- XLogP3-AA: 1.1
- Exact Mass: 146.059246208
- Monoisotopic Mass: 146.059246208
- Complexity: 122
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 54.5
- 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
- CACTVS Substructure Key Fingerprint: AAADcYBjgAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAAYAAAADACBGwAxEIQCAACiAiJiIACCAAIgAAAcqCAgBJgIIKKAkRGAIABggAAIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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