1,4-dimethoxynaphthalene-2-carboxylic acid

• ChemBase ID: 139482
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: COc1cc(c(c2c1cccc2)OC)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(c2c1cccc2)OC
• InChI: InChI=1S/C13H12O4/c1-16-11-7-10(13(14)15)12(17-2)9-6-4-3-5-8(9)11/h3-7H,1-2H3,(H,14,15)
• InChIKey: BGJOEOQFJYFEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethoxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 1,4-dimethoxynaphthalene-2-carboxylic acid
• Synonyms: 1,4-Dimethoxy-2-naphthoic acid; 1,4-二甲氧基-2-萘酸

Database IDs

• CAS Number: 78265-13-1
• MDL Number: MFCD00635100
• PubChem SID: 24881438; 162233730
• PubChem CID: 11172309

CALCULATED PROPERTIES

• Acid pKa: 3.3726764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19128405
• LogD (pH = 7.4): -1.1046984
• Log P: 2.3049629
• Molar Refractivity: 62.6908 cm^3
• Polarizability: 25.194998 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174 °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: 97%
• Empirical Formula (Hill Notation): C13H12O4

DETAILS

Sigma Aldrich - 593354

Packaging
5 g in glass bottle