3-(acetyloxy)phenyl acetate

• ChemBase ID: 85002
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O(c1cc(ccc1)OC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)Oc1cccc(c1)OC(=O)C
• InChI: InChI=1S/C10H10O4/c1-7(11)13-9-4-3-5-10(6-9)14-8(2)12/h3-6H,1-2H3
• InChIKey: STOUHHBZBQBYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)phenyl acetate
• IUPAC Traditional name: 1,3-benzenediol, diacetate
• Synonyms: Resorcinol diacetate; 1,3-Diacetoxybenzene; m-DIACETOXYBENZENE; 1,3-Diacetoxybenzene; 1,3-Diacetoxybenzene; Resorcinol diacetate; 1,3-二乙酰氧基苯; 1,3-二乙酰氧基苯; 间苯二酚二乙酸酯

Database IDs

• CAS Number: 108-58-7
• EC Number: 203-596-2
• MDL Number: MFCD00008701
• Beilstein Number: 1875007
• PubChem SID: 162072118
• PubChem CID: 7942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1877677
• LogD (pH = 7.4): 1.1877677
• Log P: 1.1877677
• Molar Refractivity: 48.3228 cm^3
• Polarizability: 19.220661 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146 °C/12 mmHg(lit.); 278°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.178 g/mL at 25 °C(lit.); 1.179
• Refractive Index: 1.5030; n20/D 1.503(lit.)

Safety Information

• RTECS: VH0580000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39
• TSCA Listed: 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: 98%
• Linear Formula: (CH3CO2)2C6H4

DETAILS

MP Biomedicals - 05202111

MP Biomedicals Rare Chemical collection