3,5-dimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 16552
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12c(oc(c1C)C(=O)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C11H10O3/c1-6-3-4-9-8(5-6)7(2)10(14-9)11(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: CITKJMOBBHFQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3,5-dimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 3,5-dimethylbenzofuran-2-carboxylic acid; 3,5-Dimethyl-1-benzofuran-2-carboxylic acid; 3,5-Dimethyl-benzofuran-2-carboxylic acid; 3,5-dimethyl-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 16817-32-6
• MDL Number: MFCD02182434
• PubChem SID: 160979859
• PubChem CID: 833750

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -3.43
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1

JChem

• Acid pKa: 2.9399896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21984008
• LogD (pH = 7.4): -0.7445014
• Log P: 2.7367961
• Molar Refractivity: 52.1152 cm^3
• Polarizability: 20.56496 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Partition Coefficient: 1.992
• Hydrophobicity(logP): 3.143

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C11H10O3

DETAILS

Sigma Aldrich - CBR00516

Other Notes
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Legal Information
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