3,5-dihydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 119167
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c1(c(cc2c(c1)cccc2O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cccc(c2cc1O)O
• InChI: InChI=1S/C11H8O4/c12-9-3-1-2-6-4-8(11(14)15)10(13)5-7(6)9/h1-5,12-13H,(H,14,15)
• InChIKey: YELLAPKUWRTITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3,5-dihydroxynaphthalene-2-carboxylic acid
• Synonyms: 3,5-dihydroxy-2-naphthoic acid; 3,5-Dihydroxy-2-naphthoic acid; 3,5-二羟基-2-萘酸

Database IDs

• CAS Number: 89-35-0
• EC Number: 201-900-8
• MDL Number: MFCD00003982
• Beilstein Number: 3287771
• PubChem SID: 24856640; 162107346
• PubChem CID: 66637

CALCULATED PROPERTIES

• Acid pKa: 2.6870737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07415069
• LogD (pH = 7.4): -0.84141165
• Log P: 2.6631749
• Molar Refractivity: 53.7262 cm^3
• Polarizability: 21.367033 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-280 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (HO)2C10H5CO2H

DETAILS

Sigma Aldrich - 275298

Packaging
100 g in poly bottle