1,3-bis(isocyanatomethyl)benzene

• ChemBase ID: 152653
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1cc(cc(c1)CN=C=O)CN=C=O
• Canonical SMILES: O=C=NCc1cccc(c1)CN=C=O
• InChI: InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
• InChIKey: RTTZISZSHSCFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(isocyanatomethyl)benzene
• IUPAC Traditional name: 1,3-bis(isocyanatomethyl)benzene
• Synonyms: 1,3-Bis(isocyanatomethyl)benzene; m-Xylylene diisocyanate; 1,3-二(异氰酸基甲基)苯; 间苯二甲基异氰酸酯

Database IDs

• CAS Number: 3634-83-1
• EC Number: 222-852-4
• MDL Number: MFCD00019917
• Beilstein Number: 781825
• PubChem SID: 162246797; 24890200
• PubChem CID: 19262

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3904613
• LogD (pH = 7.4): 1.3904613
• Log P: 1.3904613
• Molar Refractivity: 49.8436 cm^3
• Polarizability: 18.697882 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90 °C/0.02 mmHg(lit.)
• Flash Point: 107.6 °F; 42 °C
• Density: 1.202 g/mL at 20 °C(lit.)

Safety Information

• RTECS: NR0147000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34-42
• Safety Statements: 16-23-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

Sigma Aldrich - 95755

Packaging
1 mL in glass bottle