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

• ChemBase ID: 117965
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C1(Oc2c(OC1C)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Oc2ccccc2OC1C
• InChI: InChI=1S/C10H10O4/c1-6-9(10(11)12)14-8-5-3-2-4-7(8)13-6/h2-6,9H,1H3,(H,11,12)
• InChIKey: PBEHOGACXXHTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103204-87-1
• MDL Number: MFCD03069072
• PubChem SID: 162090839
• PubChem CID: 4639352

CALCULATED PROPERTIES

• Acid pKa: 3.2964594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5933215
• LogD (pH = 7.4): -1.833955
• Log P: 1.592893
• Molar Refractivity: 47.2641 cm^3
• Polarizability: 18.886534 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Partition Coefficient: 1.552
• Hydrophobicity(logP): 1.69

Product Information

• Purity: 95%; 95+%