methyl phenyl carbonate

• ChemBase ID: 296036
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: COC(=O)Oc1ccccc1
• Canonical SMILES: COC(=O)Oc1ccccc1
• InChI: InChI=1S/C8H8O3/c1-10-8(9)11-7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: XTBFPVLHGVYOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl phenyl carbonate
• IUPAC Traditional name: methyl phenyl carbonate
• Synonyms: Methyl phenyl carbonate; 苯碳酸甲酯

Database IDs

• CAS Number: 13509-27-8
• MDL Number: MFCD04039782
• PubChem SID: 180681567
• PubChem CID: 139482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1997979
• LogD (pH = 7.4): 2.1997979
• Log P: 2.1997979
• Molar Refractivity: 38.814 cm^3
• Polarizability: 15.459882 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210-213°C
• Refractive Index: 1.521

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%