bis(2-chlorophenyl)-1,2,4,5-tetrazine

• ChemBase ID: 158218
• Molecular Formular: C14H8Cl2N4
• Molecular Mass: 303.14612
• Monoisotopic Mass: 302.01260164
• SMILES: c1ccc(c(c1)c1nnc(nn1)c1ccccc1Cl)Cl
• Canonical SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
• InChI: InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H
• InChIKey: UXADOQPNKNTIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chlorophenyl)-1,2,4,5-tetrazine
• IUPAC Traditional name: clofentezine
• Synonyms: 3,6-Bis(2-chlorophenyl)-1,2,4,5-tetrazine; Clofentezine; Clofentezine; 3,6-双(2-氯苯基)-1,2,4,5-四嗪; 四螨嗪; 四螨嗪

Database IDs

• CAS Number: 74115-24-5
• EC Number: 277-728-2
• MDL Number: MFCD00143998
• Beilstein Number: 7137128
• PubChem SID: 162252354; 24862779
• PubChem CID: 73670

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1525426
• LogD (pH = 7.4): 4.1525426
• Log P: 4.1525426
• Molar Refractivity: 103.8588 cm^3
• Polarizability: 31.11428 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185 °C(lit.)

Safety Information

• RTECS: XF6860000
• German water hazard class: 3
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H8Cl2N4

DETAILS

Sigma Aldrich - 36763

Legal Information
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