2-(3,4-dihydro-2H-1-benzopyran-6-yl)acetic acid

• ChemBase ID: 19010
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12c(OCCC2)ccc(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C11H12O3/c12-11(13)7-8-3-4-10-9(6-8)2-1-5-14-10/h3-4,6H,1-2,5,7H2,(H,12,13)
• InChIKey: LGDANNUJLUWYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1-benzopyran-6-yl)acetic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-ylacetic acid
• Synonyms: Chroman-6-yl-acetic acid

Database IDs

• MDL Number: MFCD08445721
• PubChem SID: 160982317
• PubChem CID: 12357014

CALCULATED PROPERTIES

• Acid pKa: 4.185812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60565764
• LogD (pH = 7.4): -1.10528
• Log P: 1.93778
• Molar Refractivity: 51.7394 cm^3
• Polarizability: 19.92652 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false