3-methyl-1H-indene-2-carboxylic acid

• ChemBase ID: 146541
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: CC1=C(Cc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1=C(C)c2c(C1)cccc2
• InChI: InChI=1S/C11H10O2/c1-7-9-5-3-2-4-8(9)6-10(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: RONBYWGSEXDEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indene-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-3H-indene-2-carboxylic acid
• Synonyms: 3-Methylindene-2-carboxylic acid; 3-甲基茚-2-羧酸

Database IDs

• CAS Number: 34225-81-5
• EC Number: 251-888-3
• MDL Number: MFCD00044428
• PubChem SID: 24851160; 162240735
• PubChem CID: 118616

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.319656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2299894
• LogD (pH = 7.4): -0.5124375
• Log P: 2.4361582
• Molar Refractivity: 50.337 cm^3
• Polarizability: 19.140837 Å^3
• Polar Surface Area: 37.3 Å^2

PROPERTIES

Physical Property

• Melting Point: 201-203 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H10O2

DETAILS

Sigma Aldrich - 188425

Packaging
2.5 g in glass bottle