3-isocyanatobenzonitrile

• ChemBase ID: 91013
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: N(=C=O)c1cc(ccc1)C#N
• Canonical SMILES: O=C=Nc1cccc(c1)C#N
• InChI: InChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
• InChIKey: NZHPVPMRNASEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatobenzonitrile
• IUPAC Traditional name: 3-isocyanatobenzonitrile
• Synonyms: 3-Cyanophenylisocyanate 97%; 3-Cyanophenyl isocyanate; 3-isocyanatobenzonitrile; 3-Isocyanatobenzonitrile; 3-氰基苯异氰酸酯; 3-氰基苯基异氰酸酯

Database IDs

• CAS Number: 16413-26-6
• MDL Number: MFCD00013856
• Beilstein Number: 3089117
• PubChem SID: 24867556; 162077717
• PubChem CID: 2733315

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: 14.473003 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 54°C; 51-54 °C(lit.); 51-54°C; 51-54°C
• Hydrophobicity(logP): -0.652

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 20/21/22-36/37/38; 23/24/25-36/37/38-42
• Safety Statements: 22-26-27-36/37-45; 7-26-27-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H310-H330-H315-H319-H335-H334; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 439991

Packaging
5 g in glass bottle