8-formylnaphthalene-1-carboxylic acid

• ChemBase ID: 145216
• Molecular Formular: C12H8O3
• Molecular Mass: 200.19012
• Monoisotopic Mass: 200.04734412
• SMILES: c1cc2cccc(c2c(c1)C=O)C(=O)O
• Canonical SMILES: O=Cc1cccc2c1c(ccc2)C(=O)O
• InChI: InChI=1S/C12H8O3/c13-7-9-5-1-3-8-4-2-6-10(11(8)9)12(14)15/h1-7H,(H,14,15)
• InChIKey: HLHDIWAOQIRETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-formylnaphthalene-1-carboxylic acid
• IUPAC Traditional name: 8-formylnaphthalene-1-carboxylic acid
• Synonyms: 8-Formyl-1-naphthalenecarboxylic acid; 1,8-Naphthalaldehydic acid; 8-甲酰基-1-萘甲酸; 1,8-萘酚醛酸

Database IDs

• CAS Number: 5811-87-0
• EC Number: 227-377-6
• MDL Number: MFCD00134159
• PubChem SID: 162239426; 24861556
• PubChem CID: 79881

CALCULATED PROPERTIES

• Acid pKa: 3.5077605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34859532
• LogD (pH = 7.4): -1.0402454
• Log P: 2.3328078
• Molar Refractivity: 56.3484 cm^3
• Polarizability: 22.056944 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: HCOC10H6CO2H

DETAILS

Sigma Aldrich - 348163

Packaging
1 g in glass bottle
5 g in poly bottle