1-amino-5-chloro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 295542
• Molecular Formular: C14H8ClNO2
• Molecular Mass: 257.67182
• Monoisotopic Mass: 257.02435618
• SMILES: c1cc2c(c(c1)N)C(=O)c1cccc(c1C2=O)Cl
• Canonical SMILES: Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1
• InChI: InChI=1S/C14H8ClNO2/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16)12(8)14(7)18/h1-6H,16H2
• InChIKey: QIHMGEKACAOTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-5-chloro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-amino-5-chloroanthracene-9,10-dione
• Synonyms: 1-Amino-5-chloroanthraquinone; 1-amino-5-chloroanthraquinone; 1-氨基-5-氯蒽醌

Database IDs

• CAS Number: 117-11-3
• EC Number: 204-174-0
• MDL Number: MFCD00019167
• PubChem SID: 180681073
• PubChem CID: 8327

CALCULATED PROPERTIES

• Acid pKa: 19.59065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3437903
• LogD (pH = 7.4): 3.3438244
• Log P: 3.3438249
• Molar Refractivity: 70.6562 cm^3
• Polarizability: 26.330847 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-210°C

Safety Information

• RTECS: CB5435000
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 90+%; 98%