phenyl formate

• ChemBase ID: 109604
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: O=COc1ccccc1
• Canonical SMILES: O=COc1ccccc1
• InChI: InChI=1S/C7H6O2/c8-6-9-7-4-2-1-3-5-7/h1-6H
• InChIKey: GEOWCLRLLWTHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl formate
• IUPAC Traditional name: anisic aldehyde
• Synonyms: PHENYL FORMATE; Phenyl formate; Formic acid phenyl ester; 甲酸苯酯

Database IDs

• CAS Number: 1864-94-4
• EC Number: 217-471-5
• MDL Number: MFCD00014126
• Beilstein Number: 507113
• PubChem SID: 162096342; 24845932
• PubChem CID: 74626

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5318081
• LogD (pH = 7.4): 1.5318081
• Log P: 1.5318081
• Molar Refractivity: 32.6999 cm^3
• Polarizability: 12.912094 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62 °C/1 mmHg(lit.); 72-74°C/13mm
• Flash Point: 159.8 °F; 71 °C; 71°C(159°F)
• Density: 1.090; 1.120 g/mL at 20 °C(lit.)
• Refractive Index: 1.5120; n20/D 1.511

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-52/53; 36/37/38
• Safety Statements: 26-37; 26-61
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: human ... STS(412)

Product Information

• Purity: ≥98.0% (GC); 95%
• Linear Formula: HCOOC6H5

DETAILS

MP Biomedicals - 05211794

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 06556

Other Notes
Reagent for the formylation of amines1

REFERENCES

• Reagent for the formylation of amines in high yield: J. Org. Chem., 36, 3238 (1971).