tetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

• ChemBase ID: 126069
• Molecular Formular: C17H10O
• Molecular Mass: 230.2607
• Monoisotopic Mass: 230.07316494
• SMILES: O=C1c2c(c3cccc4cccc1c34)cccc2
• Canonical SMILES: O=C1c2ccccc2c2c3c1cccc3ccc2
• InChI: InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H
• InChIKey: HUKPVYBUJRAUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one; tetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
• IUPAC Traditional name: benzanthrone
• Synonyms: Benzanthrone; 7H-Benz[de]anthracen-7-one; benzanthrenone; 1,9-benzanthrone; MS-benzanthrone; mesobenzanthrone; naphtanthrone; 7H-benz(de)anthracene-7-one; 7-oxobenz(de)anthracene; Benzanthrone; 7H-Benz[de]anthracen-7-one; 1,9-Benz-10-anthrone; 7H-苯并[de]蒽-7-酮; 7H-苯并[de]蒽-7-酮; 苯并蒽酮

Database IDs

• CAS Number: 82-05-3
• EC Number: 201-393-3
• MDL Number: MFCD00003585
• Beilstein Number: 1455646
• Merck Index: 141063
• PubChem SID: 24891661; 162220410; 24846308
• PubChem CID: 6697
• Chemspider ID: 6442
• Wikipedia Title: Benzanthrone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.096055
• LogD (pH = 7.4): 4.096055
• Log P: 4.096055
• Molar Refractivity: 72.1619 cm^3
• Polarizability: 30.386164 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: 168-170 °C(lit.); 170 °C; 170-173 °C; 171-175°C

Safety Information

• RTECS: CX5075000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39; S24 S25 S26 S28A S37 S39 S45
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 99%
• Grade: technical grade
• Empirical Formula (Hill Notation): C17H10O