3-methylbenzoyl 3-methylbenzoate

• ChemBase ID: 80309
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: O(C(=O)c1cc(ccc1)C)C(=O)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)OC(=O)c1cccc(c1)C
• InChI: InChI=1S/C16H14O3/c1-11-5-3-7-13(9-11)15(17)19-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3
• InChIKey: DGZSQLHPEZFGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzoyl 3-methylbenzoate
• IUPAC Traditional name: 3-methylbenzoyl 3-methylbenzoate
• Synonyms: 3-methylbenzene-1-carboxylic anhydride; m-TOLUIC ANHYDRIDE; 3-Methylbenzoic anhydride; 3-甲基苯甲酸酐

Database IDs

• CAS Number: 21436-44-2
• MDL Number: MFCD00048083
• PubChem SID: 162067429
• PubChem CID: 253301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8226724
• LogD (pH = 7.4): 4.8226724
• Log P: 4.8226724
• Molar Refractivity: 73.5054 cm^3
• Polarizability: 27.911026 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70°C

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

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05221531

MP Biomedicals Rare Chemical collection