1,2-dihydronaphthalene-1,2-dione

• ChemBase ID: 91560
• Molecular Formular: C10H6O2
• Molecular Mass: 158.15344
• Monoisotopic Mass: 158.03677943
• SMILES: O=C1c2c(cccc2)C=CC1=O
• Canonical SMILES: O=C1C=Cc2c(C1=O)cccc2
• InChI: InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
• InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydronaphthalene-1,2-dione
• IUPAC Traditional name: 1,2-naphthoquinone
• Synonyms: 1,2-Naphthalenedione; 1,2-Naphthoquinone; naphthalene-1,2-dione; 1,2-Naphthoquinone; o-Naphthoquinone; β-naphthoquinone; β-萘醌; 1,2-萘醌

Database IDs

• CAS Number: 524-42-5
• EC Number: 208-360-2
• MDL Number: MFCD00001698
• Beilstein Number: 606546
• PubChem SID: 162078259; 24886074; 24861421
• PubChem CID: 10667
• CHEMBL: 52347
• Chemspider ID: 10217
• KEGG ID: C14783
• Wikipedia Title: 1,2-Naphthoquinone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.206299
• LogD (pH = 7.4): 2.206299
• Log P: 2.206299
• Molar Refractivity: 46.165 cm^3
• Polarizability: 16.91345 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142 °C (dec.)(lit.); 141-145(dec.)°C

Safety Information

• Storage Warning: Irritant
• RTECS: QL7000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... PTPRC(5788)

Product Information

• Purity: ≥90% (HPLC); 97%
• Grade: technical
• Empirical Formula (Hill Notation): C10H6O2

DETAILS

MP Biomedicals - 05216239

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 346616

Packaging
1, 5 g in glass bottle