phthalazine

• ChemBase ID: 92960
• Molecular Formular: C8H6N2
• Molecular Mass: 130.14664
• Monoisotopic Mass: 130.0530982
• SMILES: n1cc2ccccc2cn1
• Canonical SMILES: c1ccc2c(c1)cnnc2
• InChI: InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
• InChIKey: LFSXCDWNBUNEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phthalazine
• IUPAC Traditional name: phthalazine
• Synonyms: Benzo-orthodiazine; 2,3-Benzodiazine; Benzo[d]pyridazine; Phthalazine; Phthalazine; Phthalazine; Benzo[d]pyridazine; Benzo[d]pyridazine; 酞嗪

Database IDs

• CAS Number: 253-52-1
• EC Number: 205-963-2
• MDL Number: MFCD00006908
• Beilstein Number: 109240
• Merck Index: 147370
• PubChem SID: 162079658; 24898461
• PubChem CID: 9207
• Wikipedia Title: Phthalazine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7642253
• LogD (pH = 7.4): 0.7652669
• Log P: 0.7652802
• Molar Refractivity: 40.2146 cm^3
• Polarizability: 16.11925 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Miscible in water
• Apperance: Pale yellow needles
• Melting Point: 89-92 °C(lit.); 89-92°C; 89-92°C; 90 - 91°C
• Boiling Point: 189 °C/29 mmHg(lit.); 189°C/29mm; 315 - 317°C (decomposition); 317°C
• pKa: 3.39

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 68
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H341
• GHS Precautionary statements: P281

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H6N2

DETAILS

Sigma Aldrich - P38706

Packaging
1 g in glass bottle
10 g in poly bottle