methyl 4-(acetyloxy)benzoate

• ChemBase ID: 138961
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: CC(=O)Oc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H3
• InChIKey: PGJQPLVEUVHSFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(acetyloxy)benzoate
• IUPAC Traditional name: methyl 4-(acetyloxy)benzoate
• Synonyms: Methyl 4-acetoxybenzoate; 4-乙酰氧基苯甲酸甲酯

Database IDs

• CAS Number: 24262-66-6
• MDL Number: MFCD00017517
• PubChem SID: 24862362; 162233212
• PubChem CID: 578495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5839838
• LogD (pH = 7.4): 1.5839838
• Log P: 1.5839838
• Molar Refractivity: 49.2157 cm^3
• Polarizability: 19.213182 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3CO2C6H4CO2CH3