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Home> Encyclopedia >Organic Intermediate>Pharmaceutical Intermediates>Pharmaceuticals and Biochemicals
5-Phenyltetrazole structure
5-Phenyltetrazole structure

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 View more+
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

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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