3,6-dichloro(3,6-13C2,1,2-15N2)pyridazine

• ChemBase ID: 135527
• Molecular Formular: C4H2Cl2N2
• Molecular Mass: 152.95020747
• Monoisotopic Mass: 151.9602829
• SMILES: c1c[13c]([15n][15n][13c]1Cl)Cl
• Canonical SMILES: Cl[13c]1cc[13c]([15n][15n]1)Cl
• InChI: InChI=1S/C4H2Cl2N2/c5-3-1-2-4(6)8-7-3/h1-2H/i3+1,4+1,7+1,8+1
• InChIKey: GUSWJGOYDXFJSI-HZENGFQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro(3,6-^1^3C₂,1,2-^1^5N₂)pyridazine
• IUPAC Traditional name: 3,6-dichloro(3,6-^1^3C₂,1,2-^1^5N₂)pyridazine
• Synonyms: 3,6-Dichloropyridazine-1,2-15N2, 3,6-13C2; 3,6-二氯哒嗪-1,2-15N2, 3,6-13C2

Database IDs

• CAS Number: 1173020-62-6
• MDL Number: MFCD09842687
• PubChem SID: 162229801
• PubChem CID: 71309293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4242471
• LogD (pH = 7.4): 1.4242471
• Log P: 1.4242471
• Molar Refractivity: 35.4966 cm^3
• Polarizability: 12.56423 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Empirical Formula (Hill Notation): 13C2C2H215N2Cl2

DETAILS

Sigma Aldrich - 666386

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.