2-[(1-formylnaphthalen-2-yl)oxy]acetic acid

• ChemBase ID: 271181
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: c1(c2c(ccc1OCC(=O)O)cccc2)C=O
• Canonical SMILES: O=Cc1c(OCC(=O)O)ccc2c1cccc2
• InChI: InChI=1S/C13H10O4/c14-7-11-10-4-2-1-3-9(10)5-6-12(11)17-8-13(15)16/h1-7H,8H2,(H,15,16)
• InChIKey: KPXVRLWYIOYSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-formylnaphthalen-2-yl)oxy]acetic acid
• IUPAC Traditional name: [(1-formylnaphthalen-2-yl)oxy]acetic acid
• Synonyms: 2-[(1-formylnaphthalen-2-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD03001649
• PubChem SID: 164327091
• PubChem CID: 4712179

CALCULATED PROPERTIES

• Acid pKa: 3.6465418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14509726
• LogD (pH = 7.4): -1.3306893
• Log P: 1.9955369
• Molar Refractivity: 61.64 cm^3
• Polarizability: 24.594276 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%