3,6,7-trimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 17910
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c12c(c(c(o1)C(=O)O)C)ccc(c2C)C
• Canonical SMILES: OC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C12H12O3/c1-6-4-5-9-8(3)11(12(13)14)15-10(9)7(6)2/h4-5H,1-3H3,(H,13,14)
• InChIKey: VJKQDNBXKMSKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7-trimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3,6,7-trimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 3,6,7-Trimethyl-benzofuran-2-carboxylic acid; 3,6,7-Trimethyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD06645081
• PubChem SID: 160981217
• PubChem CID: 6484626

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9617233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75287306
• LogD (pH = 7.4): -0.22874682
• Log P: 3.2502174
• Molar Refractivity: 57.1564 cm^3
• Polarizability: 22.328966 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -3.93
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Partition Coefficient: 2.249

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%