2-bromo-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 148881
• Molecular Formular: C10H5BrO2
• Molecular Mass: 237.0495
• Monoisotopic Mass: 235.9472914
• SMILES: c1ccc2c(c1)C(=O)C=C(C2=O)Br
• Canonical SMILES: O=C1C=C(Br)C(=O)c2c1cccc2
• InChI: InChI=1S/C10H5BrO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
• InChIKey: KJOHPBJYGGFYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-bromo-1,4-naphthoquinone
• Synonyms: 2-Bromo-1,4-naphthoquinone; 2-Bromonaphthalene-1,4-dione; 2-溴-1,4-萘醌

Database IDs

• CAS Number: 2065-37-4
• MDL Number: MFCD00629301
• PubChem SID: 162243053; 24873493
• PubChem CID: 74944

CALCULATED PROPERTIES

• Acid pKa: 11.54156
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.047978
• LogD (pH = 7.4): 2.0479503
• Log P: 2.0479782
• Molar Refractivity: 53.7925 cm^3
• Polarizability: 19.612137 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133 °C(lit.)

Safety Information

• 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: 95+%; 98%
• Empirical Formula (Hill Notation): C10H5BrO2

DETAILS

Sigma Aldrich - 510300

Packaging
10 g in glass bottle