anthracene-9-carboxylic acid

• ChemBase ID: 75237
• Molecular Formular: C15H10O2
• Molecular Mass: 222.2387
• Monoisotopic Mass: 222.06807956
• SMILES: OC(=O)c1c2c(cc3ccccc13)cccc2
• Canonical SMILES: OC(=O)c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)
• InChIKey: XGWFJBFNAQHLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracene-9-carboxylic acid
• IUPAC Traditional name: ANCA
• Synonyms: 9-Anthracenecarboxylic acid; 9-Anthroic acid; 9-Anthracenecarboxylic acid; anthracene-9-carboxylic acid; Anthracene-9-carboxylic acid; anthracene-9-carboxylic acid; 9-蒽羧酸; 9-蒽甲酸; 蒽-9-羧酸

Database IDs

• CAS Number: 723-62-6
• EC Number: 211-964-9
• MDL Number: MFCD00001257
• Beilstein Number: 1875336
• PubChem SID: 162040155; 24846721; 24845100; 24891384
• PubChem CID: 2201

CALCULATED PROPERTIES

• Acid pKa: 3.1880202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.321244
• LogD (pH = 7.4): 0.16225587
• Log P: 3.6097822
• Molar Refractivity: 66.2146 cm^3
• Polarizability: 27.80462 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: chloroform/methanol (9:1): soluble10 mg/mL, clear; ethanol: soluble; H2O: soluble
• Melting Point: 213-217 °C(lit.); 219 - 221°C; ca 218°C dec.
• Absorption Wavelength: λmax 254 nm, 0.1% in ethanol
• Hydrophobicity(logP): 4.233
• Fluorescence: λex 255 nm; λem 411 nm in ethanol

Safety Information

• Storage Warning: Corrosive
• RTECS: CB8764000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (T); ≥99.0% (HPLC); 95%; 98%; 98+%; 99%
• Grade: for fluorescence; matrix substance for MALDI-MS; puriss. p.a.; purum
• Ignition Residue: ≤0.5%
• Impurities: ≤0.5% ash; ≤1% anthracene
• Cation Traces: Ba: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤500 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Empirical Formula (Hill Notation): C15H10O2

DETAILS

Sigma Aldrich - A89405

Packaging
5, 25 g in poly bottle

Sigma Aldrich - 00888

Analysis Note
In addition to the emission maximum at 411 nm, there are lower maxima at 388, 435 and 458 nm.

Sigma Aldrich - 10605

Analysis Note
In addition to the emission maximum at 411 nm, there are lower maxima at 388, 435 and 458 nm.