3-formylphenyl acetate

• ChemBase ID: 7798
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C(=O)(Oc1cc(C=O)ccc1)C
• Canonical SMILES: O=Cc1cccc(c1)OC(=O)C
• InChI: InChI=1S/C9H8O3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-6H,1H3
• InChIKey: GVUMZPWBUAGJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylphenyl acetate
• IUPAC Traditional name: 3-formylphenyl acetate
• Synonyms: 3-Formylphenyl acetate; 3-Acetoxybenzaldehyde 97%; 3-Acetoxybenzaldehyde; 3-Acetoxybenzaldehyde; 3-ForMylphenyl acetate; 3-乙酰氧基苯甲醛

Database IDs

• CAS Number: 34231-78-2
• EC Number: 251-890-4
• MDL Number: MFCD00016603
• Beilstein Number: 1941499
• PubChem SID: 160971105
• PubChem CID: 118618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2930092
• LogD (pH = 7.4): 1.2930092
• Log P: 1.2930092
• Molar Refractivity: 43.7744 cm^3
• Polarizability: 16.663004 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138°C/20mm; 138/20mm; 138°C/20mm
• Density: 1.170
• Refractive Index: 1.533; 1.5330

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%; 98%