1-(3-isocyanatophenyl)ethan-1-one

• ChemBase ID: 110758
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: CC(=O)c1cc(ccc1)N=C=O
• Canonical SMILES: O=C=Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H7NO2/c1-7(12)8-3-2-4-9(5-8)10-6-11/h2-5H,1H3
• InChIKey: JASTZOAHAWBRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-isocyanatophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-isocyanatophenyl)ethanone
• Synonyms: 3-Acetylphenyl isocyanate; 3'-Isocyanatoacetophenone; 3-ISOCYANATO ACETOPHENONE; 3-乙酰基异氰酸苯酯; 3-乙酰基苯基异氰酸酯

Database IDs

• CAS Number: 23138-64-9
• MDL Number: MFCD00013866
• Beilstein Number: 387294
• PubChem SID: 24867551; 162096003
• PubChem CID: 312718

CALCULATED PROPERTIES

• Acid pKa: 15.860491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.440449
• LogD (pH = 7.4): 1.440449
• Log P: 1.440449
• Molar Refractivity: 45.5328 cm^3
• Polarizability: 16.380117 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-34 °C(lit.)
• Boiling Point: 154-155°C/4mm; 155 °C/4 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.174; 1.174 g/mL at 25 °C(lit.)
• Refractive Index: 1.5610; n20/D 1.563(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 7-26-27-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3COC6H4NCO

DETAILS

MP Biomedicals - 05216216

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 439940

Packaging
1 g in glass bottle