2-methoxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 149944
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: COC1=CC(=O)c2ccccc2C1=O
• Canonical SMILES: COC1=CC(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
• InChIKey: OBGBGHKYJAOXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-methoxy-1,4-naphthoquinone
• Synonyms: 2-Methoxy-1,4-naphthoquinone; 2-甲氧基-1,4-萘醌

Database IDs

• CAS Number: 2348-82-5
• MDL Number: MFCD00019539
• PubChem SID: 24851367; 162244106
• PubChem CID: 16871

CALCULATED PROPERTIES

• Acid pKa: 12.190685
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0884876
• LogD (pH = 7.4): 1.0884811
• Log P: 1.0884876
• Molar Refractivity: 52.9018 cm^3
• Polarizability: 19.366962 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-187 °C(lit.)

Safety Information

• RTECS: QL8960000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H8O3

DETAILS

Sigma Aldrich - 189162

Packaging
5 g in glass bottle