1,4-dichlorophthalazine

• ChemBase ID: 61796
• Molecular Formular: C8H4Cl2N2
• Molecular Mass: 199.03676
• Monoisotopic Mass: 197.9751535
• SMILES: c1(nnc(c2ccccc12)Cl)Cl
• Canonical SMILES: Clc1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H
• InChIKey: ODCNAEMHGMYADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichlorophthalazine
• IUPAC Traditional name: 1,4-dichlorophthalazine
• Synonyms: 1,4-Dichlorophthalazine; 1,4-Dichloro-2,3-benzodiazine; 1,4-Dichlorophthalazine; 1,4-二氯酞嗪

Database IDs

• CAS Number: 4752-10-7; 4752/10/7
• EC Number: 225-275-6
• MDL Number: MFCD00006909
• PubChem SID: 162027535; 24847695
• PubChem CID: 78490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.413724
• LogD (pH = 7.4): 2.413724
• Log P: 2.413724
• Molar Refractivity: 51.9468 cm^3
• Polarizability: 19.957296 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162 °C(lit.); 164-166°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store at -20°C/Moisture Sensitive; Moisture Sensitive
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H4Cl2N2

DETAILS

Sigma Aldrich - 126020

Application
Often used building block in medicinal chemistry synthesis.1,2
Packaging
1, 5 g in glass bottle