1,2-dihydroacenaphthylene-5-carboxylic acid

• ChemBase ID: 148776
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: c1cc2c3c(ccc(c3c1)C(=O)O)CC2
• Canonical SMILES: OC(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C13H10O2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2,(H,14,15)
• InChIKey: DXKAWGBIIVQFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroacenaphthylene-5-carboxylic acid
• IUPAC Traditional name: 1,2-dihydroacenaphthylene-5-carboxylic acid
• Synonyms: 5-Acenaphthenecarboxylic acid; 1,2-dihydroacenaphthylene-5-carboxylic acid; 5-苊甲酸

Database IDs

• CAS Number: 55720-22-4
• MDL Number: MFCD00222369
• PubChem SID: 162242951; 24874569
• PubChem CID: 97619

CALCULATED PROPERTIES

• Acid pKa: 3.8044505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.485525
• LogD (pH = 7.4): -0.07691079
• Log P: 3.1834223
• Molar Refractivity: 58.0446 cm^3
• Polarizability: 22.976122 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 223°C; 220-223 °C(lit.)
• Hydrophobicity(logP): 3.513

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: 95%; 97%
• Empirical Formula (Hill Notation): C13H10O2

DETAILS

Sigma Aldrich - 526665

Packaging
5 g in glass bottle