5-chloro-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 85213
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: n1(c2ccccc2)c(nnn1)Cl
• Canonical SMILES: Clc1nnnn1c1ccccc1
• InChI: InChI=1S/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H
• InChIKey: DHELIGKVOGTMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-phenyl-5-chlorotetrazole
• Synonyms: 5-chloro-1-phenyl-1H-tetrazole; 5-Chloro-1-phenyl-1H-tetrazole; 5-Chloro-1-phenyl-1H-1,2,3,4-tetraazole; 5-氯-1-苯基-1H-四唑

Database IDs

• CAS Number: 14210-25-4
• EC Number: 238-065-4
• MDL Number: MFCD00003128
• Beilstein Number: 139070
• PubChem SID: 162072329; 24848582
• PubChem CID: 84262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9246845
• LogD (pH = 7.4): 1.9246845
• Log P: 1.9246845
• Molar Refractivity: 48.0188 cm^3
• Polarizability: 17.674412 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123 °C(lit.); 120-123°C; 122-124°C
• Partition Coefficient: 1.272

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: II
• Risk Statements: 11-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P210-P241-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 95+%; 97%; 98+%
• Empirical Formula (Hill Notation): C7H5ClN4

DETAILS

Sigma Aldrich - 143375

Packaging
10 g in glass bottle

REFERENCES

• Reacts with phenols in the presence of base (K₂CO₃-acetone) to form the 5-aryloxy-1-phenyltetrazoles, hydrogenolysis of which over Pd provides a mild procedure for replacement of phenolic OH by H: J. Am. Chem. Soc., 88, 4271 (1966); Org. Synth. Coll., 6, 150 (1988). Improved results have been obtained by catalytic transfer hydrogenolysis in the presence of hydrazine as H-donor: Tetrahedon Lett., 21, 4747 (1980).