(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione

• ChemBase ID: 123426
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: O1C(=O)[C@H]2[C@@H](C1=O)CC=CC2
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1CC=CC2
• InChI: InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6+
• InChIKey: KMOUUZVZFBCRAM-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: (3aR,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: (3aR,7aS)-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione; cis-4-Cyclohexene-1,2-dicarboxylic anhydride; cis-1,2,3,6-Tetrahydrophthalic anhydride; cis-1,2,3,6-Tetrahydrophthalic anhydride; cis-4-Cyclohexene-1,2-dicarboxylic anhydride; (3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione; (3aR,7aS)-rel-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione; 顺-4-环己烯-1,2-二羧酸酐; 顺-1,2,3,6-四氢邻苯二甲酸酐

Database IDs

• CAS Number: 935-79-5
• EC Number: 213-308-7
• MDL Number: MFCD00005916
• Beilstein Number: 82341
• PubChem SID: 162217779; 24848300
• PubChem CID: 98495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8851514
• LogD (pH = 7.4): 0.8851514
• Log P: 0.8851514
• Molar Refractivity: 37.997 cm^3
• Polarizability: 14.658144 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-103 °C; 97-103 °C(lit.); 97-103°C
• Flash Point: 156 °C; 312.8 °F
• Vapor Pressure: <0.01 mmHg ( 20 °C)
• Vapor Density: 5.2 (vs air)
• Hydrophobicity(logP): 0.076

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: GW5775000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2698
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 41-42/43-52/53
• Safety Statements: 22-24-26-37/39-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H334-H412; H334-H317-H318-H402-H412
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P342 + P311; P285-P261-P305+P351+P338-P302+P352-P321-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2698 8/PG 3

Product Information

• Purity: ≥90% (T); 95%; 95+%
• Grade: technical
• Empirical Formula (Hill Notation): C8H8O3

DETAILS

Sigma Aldrich - 136891

Packaging
1 kg in glass bottle
100 g in glass bottle