3-phenyl-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 22253
• Molecular Formular: C10H6O3
• Molecular Mass: 174.15284
• Monoisotopic Mass: 174.03169405
• SMILES: O1C(=O)C(=CC1=O)c1ccccc1
• Canonical SMILES: O=C1OC(=O)C=C1c1ccccc1
• InChI: InChI=1S/C10H6O3/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: QZYCWJVSPFQUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 3-phenylfuran-2,5-dione
• Synonyms: 3-Phenyl-2,5-furandione; 3-Phenyl-2,5-furandione; 2,5-Dihydro-3-phenylfuran-1,5-dione; Phenylmaleic anhydride; Phenylmaleic anhydride; 3-phenyl-2,5-dihydrofuran-2,5-dione; 苯基马来酸酐; 苯基顺酐

Database IDs

• CAS Number: 36122-35-7
• EC Number: 252-881-8
• MDL Number: MFCD00015472
• Beilstein Number: 127301
• PubChem SID: 24866224; 160985560
• PubChem CID: 99174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.228012
• LogD (pH = 7.4): 2.228012
• Log P: 2.228012
• Molar Refractivity: 45.8537 cm^3
• Polarizability: 17.63485 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-119°C; 118-119°C; 120-122 °C(lit.); 120-122°C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C10H6O3

DETAILS

Sigma Aldrich - 418471

Packaging
1, 10 g in glass bottle