2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 280798
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C1(C(C1)C(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1CC1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H12O4/c13-12(14)9-6-8(9)7-1-2-10-11(5-7)16-4-3-15-10/h1-2,5,8-9H,3-4,6H2,(H,13,14)
• InChIKey: UAAGUSBYBOKQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11937253
• PubChem SID: 180666329
• PubChem CID: 43810303

CALCULATED PROPERTIES

• Acid pKa: 3.7933512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21821149
• LogD (pH = 7.4): -1.7750173
• Log P: 1.4904062
• Molar Refractivity: 55.6439 cm^3
• Polarizability: 21.82881 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%