(1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid

• ChemBase ID: 70047
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: [C@@H]1([C@H](CC=CC1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
• InChI: InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+
• InChIKey: ILUAAIDVFMVTAU-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid
• IUPAC Traditional name: (1R,2S)-cyclohex-4-ene-1,2-dicarboxylic acid
• Synonyms: cis-cyclohex-4-ene-1,2-dicarboxylic acid; cis-4-Cyclohexene-1,2-dicarboxylic acid; cis-1,2,3,6-Tetrahydrophthalic acid; cis-4-Cyclohexene-1,2-dicarboxylic acid; 顺-4-环己烯-1,2-二甲酸

Database IDs

• CAS Number: 2305-26-2
• EC Number: 218-974-2
• MDL Number: MFCD00070482
• Beilstein Number: 2050419
• PubChem SID: 162035772
• PubChem CID: 504243

CALCULATED PROPERTIES

• Acid pKa: 3.8187265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0813432
• LogD (pH = 7.4): -4.0315948
• Log P: 0.75097936
• Molar Refractivity: 41.2024 cm^3
• Polarizability: 15.641671 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-170°C
• Hydrophobicity(logP): 0.392

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%