1,4-diisocyanobenzene

• ChemBase ID: 151404
• Molecular Formular: C8H4N2
• Molecular Mass: 128.13076
• Monoisotopic Mass: 128.03744814
• SMILES: [C-]#[N+]c1ccc(cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]c1ccc(cc1)[N+]#[C-]
• InChI: InChI=1S/C8H4N2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H
• InChIKey: IXACFSRTSHAQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diisocyanobenzene
• IUPAC Traditional name: 1,4-diisocyanobenzene
• Synonyms: 1,4-Diisocyanobenzene; 1,4-Phenylene diisocyanide; 对苯二甲氰; 1,4-二异腈苯

Database IDs

• CAS Number: 935-16-0
• MDL Number: MFCD00012383
• PubChem SID: 24858515; 162245558
• PubChem CID: 2771554

CALCULATED PROPERTIES

• Acid pKa: 15.726319
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.574147
• LogD (pH = 7.4): -2.574147
• Log P: -2.574147
• Molar Refractivity: 53.8208 cm^3
• Polarizability: 14.6777 Å^3
• Polar Surface Area: 8.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• 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: 97%
• Linear Formula: C6H4(NC)2

DETAILS

Sigma Aldrich - 311367

Packaging
1 g in glass bottle