2-(3,4-dihydro-2H-1-benzopyran-4-yl)acetic acid

• ChemBase ID: 276444
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C1(c2c(OCC1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCOc2c1cccc2
• InChI: InChI=1S/C11H12O3/c12-11(13)7-8-5-6-14-10-4-2-1-3-9(8)10/h1-4,8H,5-7H2,(H,12,13)
• InChIKey: BEALYTAVZUJEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1-benzopyran-4-yl)acetic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-4-ylacetic acid
• Synonyms: 2-(3,4-dihydro-2H-1-benzopyran-4-yl)acetic acid

Database IDs

• MDL Number: MFCD11172888
• PubChem SID: 164332354
• PubChem CID: 14203078

CALCULATED PROPERTIES

• Molar Refractivity: 51.2468 cm^3
• Polarizability: 20.002878 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.2229085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41434875
• LogD (pH = 7.4): -1.3063612
• Log P: 1.7113777

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%