(2E)-3-(3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid

• ChemBase ID: 252478
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: O1c2c(CC(/C=C/C(=O)O)C1)cccc2
• Canonical SMILES: OC(=O)/C=C/C1COc2c(C1)cccc2
• InChI: InChI=1S/C12H12O3/c13-12(14)6-5-9-7-10-3-1-2-4-11(10)15-8-9/h1-6,9H,7-8H2,(H,13,14)/b6-5+
• InChIKey: VRORSHSQJGUNNU-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• Synonyms: 3-(3,4-dihydro-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08444343
• PubChem SID: 164308388
• PubChem CID: 16227238

CALCULATED PROPERTIES

• Acid pKa: 4.4764576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1702294
• LogD (pH = 7.4): -0.59619665
• Log P: 2.2317235
• Molar Refractivity: 56.8641 cm^3
• Polarizability: 21.521656 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.252

Product Information

• Purity: 95%