4,7-dimethoxynaphthalene-1-carboxylic acid

• ChemBase ID: 142351
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: COc1ccc2c(ccc(c2c1)C(=O)O)OC
• Canonical SMILES: COc1ccc2c(c1)c(ccc2OC)C(=O)O
• InChI: InChI=1S/C13H12O4/c1-16-8-3-4-9-11(7-8)10(13(14)15)5-6-12(9)17-2/h3-7H,1-2H3,(H,14,15)
• InChIKey: PCBJZCAKNURVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxynaphthalene-1-carboxylic acid
• IUPAC Traditional name: 4,7-dimethoxynaphthalene-1-carboxylic acid
• Synonyms: 4,7-Dimethoxy-1-naphthoic acid; 4,7-二甲氧基-1-萘酸

Database IDs

• CAS Number: 90381-45-6
• MDL Number: MFCD06798115
• PubChem SID: 24883512; 162236581
• PubChem CID: 16217849

CALCULATED PROPERTIES

• Acid pKa: 3.9065006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70553285
• LogD (pH = 7.4): -0.90525764
• Log P: 2.3049629
• Molar Refractivity: 62.6908 cm^3
• Polarizability: 25.192045 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-211 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H12O4

DETAILS

Sigma Aldrich - 647152

Packaging
1 g in glass bottle