1,3-diisocyanatobenzene

• ChemBase ID: 87226
• Molecular Formular: C8H4N2O2
• Molecular Mass: 160.12956
• Monoisotopic Mass: 160.02727738
• SMILES: N(=C=O)c1cccc(c1)N=C=O
• Canonical SMILES: O=C=Nc1cccc(c1)N=C=O
• InChI: InChI=1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
• InChIKey: VGHSXKTVMPXHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diisocyanatobenzene
• IUPAC Traditional name: benzene, 1,3-diisocyanato-
• Synonyms: 1,3-Phenylenediisocyanate 98%; 1,3-Phenylene diisocyanate; 1,3-Diisocyanatobenzene; 1,3-二异苯氰酸酯

Database IDs

• CAS Number: 123-61-5
• EC Number: 204-637-7
• MDL Number: MFCD00002018
• Beilstein Number: 776957
• PubChem SID: 162074342; 24858659
• PubChem CID: 31262

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: 14.997357 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C; 49-51 °C(lit.)
• Boiling Point: 103°C/8mm; 121 °C/25 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NR0150000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2810; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 20/21/22-36/37/38-42; 23/25-36/37/38-42
• Safety Statements: 22-26-36/37; 22-26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H315-H319-H335-H334; H302 + H312 + H332-H315-H319-H334-H335
• GHS Precautionary statements: P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%
• Linear Formula: C6H4(NCO)2

DETAILS

Sigma Aldrich - 308234

Packaging
5 g in glass bottle