4-isocyanatobenzonitrile

• ChemBase ID: 149555
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: c1cc(ccc1C#N)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)C#N
• InChI: InChI=1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
• InChIKey: TVSXDZNUTPLDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanatobenzonitrile
• IUPAC Traditional name: 4-isocyanatobenzonitrile
• Synonyms: 4-Cyanophenyl isocyanate; 4-isocyanatobenzonitrile; 4-氰基苯异氰酸酯

Database IDs

• CAS Number: 40465-45-0
• EC Number: 254-934-0
• MDL Number: MFCD00037038
• PubChem SID: 162243720; 24872859
• PubChem CID: 170380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7388977
• LogD (pH = 7.4): 1.7388977
• Log P: 1.7388977
• Molar Refractivity: 40.8516 cm^3
• Polarizability: 14.472727 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 104°C; 101-104 °C(lit.)
• Hydrophobicity(logP): -0.652

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Linear Formula: NCC6H4NCO

DETAILS

Sigma Aldrich - 493783

Packaging
2, 10 g in glass bottle