methyl 4-(acetyloxy)(2H4)benzoate

• ChemBase ID: 297744
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1cc(ccc1C(=O)OC)OC(=O)C
• 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)(^2H₄)benzoate
• IUPAC Traditional name: methyl 4-(acetyloxy)(^2H₄)benzoate
• Synonyms: Dimethyl terephthalate-d; 1,4-Benzene-2,3,5,6-d4-dicarboxylic acid, dimethyl ester; (ring-d

Database IDs

• CAS Number: 74079-01-9
• MDL Number: MFCD00182544
• PubChem SID: 180683275
• PubChem CID: 73995221

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A