4-methoxybenzoyl 4-methoxybenzoate

• ChemBase ID: 7811
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: O(C(=O)c1ccc(cc1)OC)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)OC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C16H14O5/c1-19-13-7-3-11(4-8-13)15(17)21-16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
• InChIKey: YGMHIBLUWGDWKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzoyl 4-methoxybenzoate
• IUPAC Traditional name: 4-methoxybenzoyl 4-methoxybenzoate; p-anisic anhydride
• Synonyms: p-Anisic anhydride; 4-Methoxybenzoic anhydride; 4-Methoxybenzoic anhydride; 4-Methoxybenzoic anhydride; p-Anisic anhydride; 4-甲氧基苯甲酸酐

Database IDs

• CAS Number: 794-94-5
• EC Number: 212-345-6
• MDL Number: MFCD00017175
• Beilstein Number: 545712
• PubChem SID: 24872863; 160971118
• PubChem CID: 69928

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4804869
• LogD (pH = 7.4): 3.4804869
• Log P: 3.4804869
• Molar Refractivity: 76.3494 cm^3
• Polarizability: 29.436062 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-97 °C(lit.); 95-99°C; 96-98°C

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE; Irritant/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: BZ5300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3OC6H4CO)2O