1-(methoxycarbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 15541
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C1CC1(C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)C1(CC1)C(=O)O
• InChI: InChI=1S/C6H8O4/c1-10-5(9)6(2-3-6)4(7)8/h2-3H2,1H3,(H,7,8)
• InChIKey: IZYOHLOUZVEIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxycarbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(methoxycarbonyl)cyclopropane-1-carboxylic acid
• Synonyms: Cyclopropane-1,1-dicarboxylic acid mono methyl ester; Cyclopropane-1,1-dicarboxylic acid, methyl ester; 1-(Methoxycarbonyl)cyclopropanecarboxylic acid; Methyl hydrogen 1,1-cyclopropanedicarboxylate; 1,1-Cyclopropanedicarboxylic acid monomethyl ester; 环丙基-1,1-二甲酸单甲酯

Database IDs

• CAS Number: 113020-21-6
• MDL Number: MFCD06800496
• PubChem SID: 160978848
• PubChem CID: 13861823

CALCULATED PROPERTIES

• Acid pKa: 3.7367167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3132809
• LogD (pH = 7.4): -2.8402545
• Log P: 0.45005146
• Molar Refractivity: 31.0302 cm^3
• Polarizability: 12.508056 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51°C; 47-51°C
• Boiling Point: 85-87°C/0.2mm; 85-87°C/0.2mm
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%