1-amino-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 107376
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: Nc1cccc2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: Nc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2
• InChIKey: KHUFHLFHOQVFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-aminoanthraquinone
• Synonyms: 1-AMINOANTHRAQUINONE DIAZO SALT; 1-AMINOANTHRAQUINONE, REAGENT GRADE; 1-aminoanthracene-9,10-dione; 1-amino anthraquinone; 1-Aminoanthraquinone; 1-氨基蒽醌

Database IDs

• CAS Number: 82-45-1
• EC Number: 201-423-5
• MDL Number: MFCD00001213
• Beilstein Number: 396360
• Merck Index: 14417
• PubChem SID: 24890825; 162093985; 24845969
• PubChem CID: 6710

CALCULATED PROPERTIES

• Acid pKa: 19.604906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7397282
• LogD (pH = 7.4): 2.7397795
• Log P: 2.7397802
• Molar Refractivity: 65.8514 cm^3
• Polarizability: 24.443815 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in alcohol, benzene, chlroform, ether, glacial acetic acid, HCl
• Melting Point: 252-255°C; 253-255 °C(lit.); 260°C

Safety Information

• RTECS: CB5075000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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: ≥97.0% (HPLC); 95+%; 97%; 98%
• Grade: REAGENT; technical
• Empirical Formula (Hill Notation): C14H9NO2

DETAILS

MP Biomedicals - 05203473

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05210457

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A39009

Packaging
100, 500 g in glass bottle