benzyl phenyl carbonate

• ChemBase ID: 139637
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1ccc(cc1)COC(=O)Oc1ccccc1
• Canonical SMILES: O=C(Oc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(17-13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
• InChIKey: SNGLYCMNDNOLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl phenyl carbonate
• IUPAC Traditional name: benzyl phenyl carbonate
• Synonyms: Benzyl phenyl carbonate; 苄基苯基碳酸酯

Database IDs

• CAS Number: 28170-07-2
• MDL Number: MFCD07784341
• PubChem SID: 162233885; 24882326
• PubChem CID: 11183772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.924271
• LogD (pH = 7.4): 3.924271
• Log P: 3.924271
• Molar Refractivity: 63.4266 cm^3
• Polarizability: 25.033136 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-130 °C/0.5 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.156 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5490(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• 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: C6H5CH2OCO2C6H5

DETAILS

Sigma Aldrich - 630640

Packaging
5 g in glass bottle