(4-isocyanatophenyl)(phenyl)methanone

• ChemBase ID: 151722
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c1ccc(cc1)C(=O)c1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H9NO2/c16-10-15-13-8-6-12(7-9-13)14(17)11-4-2-1-3-5-11/h1-9H
• InChIKey: UUUAWYNSKSCNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-isocyanatophenyl)(phenyl)methanone
• IUPAC Traditional name: (4-isocyanatophenyl)(phenyl)methanone
• Synonyms: 4-Isocyanatobenzophenone; 4-异氰酸基二苯甲酮

Database IDs

• CAS Number: 63648-38-4
• MDL Number: MFCD03701599
• PubChem SID: 24880469; 162245872
• PubChem CID: 301077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3421545
• LogD (pH = 7.4): 3.3421545
• Log P: 3.3421545
• Molar Refractivity: 65.7055 cm^3
• Polarizability: 24.280565 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• 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%
• Linear Formula: C6H5C(O)C6H4NCO

DETAILS

Sigma Aldrich - 569089

Caution
Refrigerate
Packaging
1, 5 g in glass bottle