7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

• ChemBase ID: 307680
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(cc2c(cc1C)OCCO2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C10H10O4/c1-6-4-8-9(14-3-2-13-8)5-7(6)10(11)12/h4-5H,2-3H2,1H3,(H,11,12)
• InChIKey: VZONDJNDHJLBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• Synonyms: 7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

Database IDs

• MDL Number: MFCD08690187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14618549
• LogD (pH = 7.4): -1.5027112
• Log P: 1.6573826
• Molar Refractivity: 49.3128 cm^3
• Polarizability: 18.786947 Å^3
• Polar Surface Area: 55.76 Å^2