2-(2-hydroxynaphthalen-1-yl)acetic acid

• ChemBase ID: 42240
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(c2c(ccc1O)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C12H10O3/c13-11-6-5-8-3-1-2-4-9(8)10(11)7-12(14)15/h1-6,13H,7H2,(H,14,15)
• InChIKey: JXCXDZUOPZXGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxynaphthalen-1-yl)acetic acid
• IUPAC Traditional name: (2-hydroxynaphthalen-1-yl)acetic acid
• Synonyms: 2-(2-Hydroxy-1-naphthyl)acetic acid; (2-Hydroxynaphth-1-yl)acetic acid

Database IDs

• CAS Number: 10441-45-9
• MDL Number: MFCD00085462
• PubChem SID: 162047003
• PubChem CID: 294566

CALCULATED PROPERTIES

• Acid pKa: 4.320761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0916773
• LogD (pH = 7.4): -0.65853125
• Log P: 2.2969055
• Molar Refractivity: 55.7967 cm^3
• Polarizability: 22.624407 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 °C; 150°C

Safety Information

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

Product Information

• Purity: >95%