1-(2-chlorophenyl)-2,5-dihydro-1H-1,2,3,4-tetrazol-5-one

• ChemBase ID: 157329
• Molecular Formular: C7H5ClN4O
• Molecular Mass: 196.5938
• Monoisotopic Mass: 196.01518848
• SMILES: c1ccc(c(c1)n1c(=O)nn[nH]1)Cl
• Canonical SMILES: Clc1ccccc1n1[nH]nnc1=O
• InChI: InChI=1S/C7H5ClN4O/c8-5-3-1-2-4-6(5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)
• InChIKey: NTLCSWYRVIMNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2,5-dihydro-1H-1,2,3,4-tetrazol-5-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-2H-1,2,3,4-tetrazol-5-one
• Synonyms: 1-(2-Chlorophenyl)-1,4-dihydro-5-tetrazolone; 1-(2-Chlorophenyl)-5(4H)-tetrazolinone; Fentrazamide Metabolite solution; 1-(2-氯苯基)-5(4H)-四唑啉酮; 1-(2-氯苯基)-1,4-二氢-5-四唑啉酮; 四唑酰草胺代谢物 溶液

Database IDs

• CAS Number: 98377-35-6
• MDL Number: MFCD02952227
• PubChem SID: 24860645; 162251466
• PubChem CID: 931764

CALCULATED PROPERTIES

• Acid pKa: 4.025431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6294534
• LogD (pH = 7.4): 2.6413045
• Log P: 1.8445008
• Molar Refractivity: 58.8508 cm^3
• Polarizability: 17.743158 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 36 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: -
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H5ClN4O

DETAILS

Sigma Aldrich - 33951

Legal Information
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