1-(4-isocyanatophenyl)ethan-1-one

• ChemBase ID: 27621
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=Nc1ccc(C(=O)C)cc1)=O
• Canonical SMILES: O=C=Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H7NO2/c1-7(12)8-2-4-9(5-3-8)10-6-11/h2-5H,1H3
• InChIKey: MOZSVHZOUDIZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isocyanatophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-isocyanatophenyl)ethanone
• Synonyms: 1-(4-Isocyanatophenyl)ethanone; 4-Acetylphenyl isocyanate; 4-ISOCYANATO ACETOPHENONE; 4'-Isocyanatoacetophenone; 4-乙酰基异氰酸苯酯; 4-乙酰苯基异氰酸酯

Database IDs

• CAS Number: 49647-20-3
• MDL Number: MFCD00013879
• Beilstein Number: 2803022
• PubChem SID: 24867550; 160990928
• PubChem CID: 99452

CALCULATED PROPERTIES

• Acid pKa: 15.924942
• 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: 16.380114 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C; 35-37 °C(lit.)
• Boiling Point: 139 °C/14 mmHg(lit.); 139°C/14mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• 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: 22-26-36/37-45; 7-26-27-37/39
• TSCA Listed: false; 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3COC6H4NCO

DETAILS

MP Biomedicals - 05216231

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 439932

Packaging
1, 10 g in glass bottle