tetrachlorobenzene-1,4-dicarbonitrile

• ChemBase ID: 150083
• Molecular Formular: C8Cl4N2
• Molecular Mass: 265.911
• Monoisotopic Mass: 263.88155873
• SMILES: C(#N)c1c(c(c(c(c1Cl)Cl)C#N)Cl)Cl
• Canonical SMILES: N#Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C#N
• InChI: InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11
• InChIKey: TXRVDQMSXQKAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorobenzene-1,4-dicarbonitrile
• IUPAC Traditional name: tetrachlorobenzene-1,4-dicarbonitrile
• Synonyms: 2,3,5,6-Tetrachloroterephthalonitrile; Tetrachloroterephthalonitrile; 四氯对苯二甲腈

Database IDs

• CAS Number: 1897-41-2
• EC Number: 401-550-8
• MDL Number: MFCD00059583
• PubChem SID: 24878820; 162244245
• PubChem CID: 74694

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: 21.849697 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308-312 °C(lit.)

Safety Information

• RTECS: TI8275000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 43-50/53
• Safety Statements: 24-37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%
• Linear Formula: Cl4C6(CN)2

DETAILS

Sigma Aldrich - 545325

Packaging
100 g in glass bottle