tetrachlorobenzene-1,2-dicarbonitrile

• ChemBase ID: 69826
• Molecular Formular: C8Cl4N2
• Molecular Mass: 265.911
• Monoisotopic Mass: 263.88155873
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)C#N)C#N
• Canonical SMILES: N#Cc1c(C#N)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8Cl4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11
• InChIKey: OQHXZZGZASQSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: tetrachlorobenzene-1,2-dicarbonitrile
• Synonyms: 3,4,5,6-Tetrachlorobenzene-1,2-dicarbonitrile; Tetrachlorophthalonitrile

Database IDs

• CAS Number: 1953-99-7
• EC Number: 217-783-1
• MDL Number: MFCD00019740
• PubChem SID: 24849775; 162035551
• PubChem CID: 16057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.101617
• LogD (pH = 7.4): 4.101617
• Log P: 4.101617
• Molar Refractivity: 56.7204 cm^3
• Polarizability: 21.849028 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-252 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: TI8225000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6Cl4-1,2-(CN)2

DETAILS

Sigma Aldrich - 158801

Packaging
5 g in glass bottle