4,5-dichlorobenzene-1,2-dicarbonitrile

• ChemBase ID: 74847
• Molecular Formular: C8H2Cl2N2
• Molecular Mass: 197.02088
• Monoisotopic Mass: 195.95950343
• SMILES: N#Cc1cc(c(cc1C#N)Cl)Cl
• Canonical SMILES: N#Cc1cc(Cl)c(cc1C#N)Cl
• InChI: InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2H
• InChIKey: SRIJSZQFAMLVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichlorobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4,5-dichlorobenzene-1,2-dicarbonitrile
• Synonyms: 4,5-Dichlorophthalonitrile; 4,5-Dichlorobenzene-1,2-dicarbonitrile; 4,5-Dichlorophthalonitrile 99%; 4,5-二氯邻苯二甲腈

Database IDs

• CAS Number: 139152-08-2
• MDL Number: MFCD00191408
• PubChem SID: 162039765; 24866445
• PubChem CID: 853747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8935275
• LogD (pH = 7.4): 2.8935275
• Log P: 2.8935275
• Molar Refractivity: 47.1108 cm^3
• Polarizability: 17.830252 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184 °C(lit.); 180-184°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: Cl2C6H2-1,2-(CN)2

DETAILS

Sigma Aldrich - 422649

Packaging
5 g in glass bottle