2-(5-fluoro-2-methyl-1H-inden-3-yl)acetic acid

• ChemBase ID: 44801
• Molecular Formular: C12H11FO2
• Molecular Mass: 206.2129432
• Monoisotopic Mass: 206.07430781
• SMILES: C1(=C(Cc2c1cc(cc2)F)C)CC(=O)O
• Canonical SMILES: CC1=C(CC(=O)O)c2c(C1)ccc(c2)F
• InChI: InChI=1S/C12H11FO2/c1-7-4-8-2-3-9(13)5-11(8)10(7)6-12(14)15/h2-3,5H,4,6H2,1H3,(H,14,15)
• InChIKey: QDDPPRDVFIJASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methyl-1H-inden-3-yl)acetic acid
• IUPAC Traditional name: (6-fluoro-2-methyl-3H-inden-1-yl)acetic acid
• Synonyms: 2-(5-Fluoro-2-methyl-1H-inden-3-yl)acetic acid; (5-Fluoro-2-methyl-1H-inden-3-yl)acetic acid

Database IDs

• CAS Number: 32004-66-3
• MDL Number: MFCD01076194
• PubChem SID: 162049564
• PubChem CID: 3015608

CALCULATED PROPERTIES

• Acid pKa: 4.0611415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.060618
• LogD (pH = 7.4): -0.6114633
• Log P: 2.5114944
• Molar Refractivity: 55.1026 cm^3
• Polarizability: 20.664557 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%