2,3-dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

• ChemBase ID: 302104
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: COC(=O)C1C2CC(C1C(=O)OC)C=C2
• Canonical SMILES: COC(=O)C1C2C=CC(C1C(=O)OC)C2
• InChI: InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3
• InChIKey: VGQLNJWOULYVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• IUPAC Traditional name: dimalone
• Synonyms: Dimethyl bicyclo[2.2.1]-5-heptene-2,3-dicarboxylate; Dimethyl carbate; Dimethyl 5-norbornene-2,3-dicarboxylate; 5-降冰片烯-2,3-二甲酸二甲酯

Database IDs

• CAS Number: 5826-73-3
• MDL Number: MFCD00154455
• Beilstein Number: 1248588
• Merck Index: 143240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7085111
• LogD (pH = 7.4): 0.7085111
• Log P: 0.7085111
• Molar Refractivity: 53.4346 cm^3
• Polarizability: 20.877703 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-152°C/20mm

Safety Information

• RTECS: RB8925000
• European Hazard Symbols: X
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P501A

Product Information

• Purity: 94%