4-formylphenyl acetate

• ChemBase ID: 7799
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C(=O)(Oc1ccc(C=O)cc1)C
• Canonical SMILES: O=Cc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
• InChIKey: SEVSMVUOKAMPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl acetate
• IUPAC Traditional name: 4-formylphenyl acetate
• Synonyms: 4-Acetoxybenzaldehyde; 4-Acetoxybenzaldehyde 97%; 4-Formylphenyl acetate; 4-Acetoxybenzaldehyde; 对乙酰氧基苯甲醛; 4-乙酰氧基苯甲醛

Database IDs

• CAS Number: 878-00-2
• EC Number: 212-898-3
• MDL Number: MFCD00003384
• Beilstein Number: 1101359
• PubChem SID: 24854572; 160971106
• PubChem CID: 70144

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: 16.662542 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-153 °C/17 mmHg(lit.); 152-153°C/17mm; 170-172°C/35mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.168; 1.168 g/mL at 25 °C(lit.); 1.17
• Refractive Index: 1.5380; n20/D 1.538(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3CO2C6H4CHO

DETAILS

Sigma Aldrich - 242608

Packaging
10 g in glass bottle