diphenyl-1,2,4,5-tetrazine

• ChemBase ID: 131073
• Molecular Formular: C14H10N4
• Molecular Mass: 234.256
• Monoisotopic Mass: 234.09054634
• SMILES: c1ccc(cc1)c1nnc(nn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc(nn1)c1ccccc1
• InChI: InChI=1S/C14H10N4/c1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12/h1-10H
• InChIKey: XAUWSIIGUUMHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,2,4,5-tetrazine
• IUPAC Traditional name: diphenyl-1,2,4,5-tetrazine
• Synonyms: 3,6-Diphenyl-1,2,4,5-tetrazine; 3,6-二苯基-1,2,4,5-四嗪

Database IDs

• CAS Number: 6830-78-0
• MDL Number: MFCD00023646
• PubChem SID: 162225351; 24865201
• PubChem CID: 23263

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.0241663
• LogD (pH = 7.4): 3.0241663
• Log P: 3.0241663
• Molar Refractivity: 94.2492 cm^3
• Polarizability: 27.388058 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 196-198°C dec.; 198 °C (dec.)(lit.)

Safety Information

• RTECS: XF6863300
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H10N4

DETAILS

Sigma Aldrich - 403555

Packaging
1 g in glass bottle