2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

• ChemBase ID: 12826
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C1CCc2c(C1)c(c(o2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)oc2c1CCCC2
• InChI: InChI=1S/C10H12O3/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5H2,1H3,(H,11,12)
• InChIKey: BBXHUEFHBLFIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
• Synonyms: 2-Methyl-4,5,6,7-tetrahydro-benzofuran-3-carboxylic acid

Database IDs

• CAS Number: 65384-02-3
• MDL Number: MFCD02152933
• PubChem SID: 160976133
• PubChem CID: 788755

CALCULATED PROPERTIES

• Acid pKa: 4.1173515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7897897
• LogD (pH = 7.4): -0.90096796
• Log P: 2.1869833
• Molar Refractivity: 48.491 cm^3
• Polarizability: 17.821192 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false