1,4-diisocyanatobenzene

• ChemBase ID: 148368
• Molecular Formular: C8H4N2O2
• Molecular Mass: 160.12956
• Monoisotopic Mass: 160.02727738
• SMILES: c1cc(ccc1N=C=O)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)N=C=O
• InChI: InChI=1S/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
• InChIKey: ALQLPWJFHRMHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diisocyanatobenzene
• IUPAC Traditional name: benzene, 1,4-diisocyanato-
• Synonyms: 1,4-Phenylene diisocyanate; 对苯二异氰酸酯

Database IDs

• CAS Number: 104-49-4
• EC Number: 203-207-6
• MDL Number: MFCD00002025
• PubChem SID: 24855867; 162242544
• PubChem CID: 61009

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7923571
• LogD (pH = 7.4): 1.7923571
• Log P: 1.7923571
• Molar Refractivity: 44.202 cm^3
• Polarizability: 14.9969635 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-99 °C(lit.)
• Boiling Point: 260 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Vapor Pressure: <0.01 mmHg ( 20 °C)

Safety Information

• RTECS: CZ6150000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20/21/22-38-41-42
• Safety Statements: 22-26-36/37-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312 + H332-H315-H318-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3261 8/PG 3

Product Information

• Linear Formula: C6H4(NCO)2

DETAILS

Sigma Aldrich - 262242

Packaging
25, 100 g in glass bottle
Legal Information
DuPont product