2,3-dibromo-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 151335
• Molecular Formular: C10H4Br2O2
• Molecular Mass: 315.94556
• Monoisotopic Mass: 313.85780337
• SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)Br)Br
• Canonical SMILES: O=C1C(=C(Br)C(=O)c2c1cccc2)Br
• InChI: InChI=1S/C10H4Br2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H
• InChIKey: PSMABVOYZJWFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3-dibromonaphthalene-1,4-dione
• Synonyms: 2,3-Dibromo-1,4-naphthoquinone; 2,3-二溴-1,4-萘醌

Database IDs

• CAS Number: 13243-65-7
• EC Number: 236-223-7
• MDL Number: MFCD00019526
• PubChem SID: 162245490; 24874334
• PubChem CID: 83259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6016386
• LogD (pH = 7.4): 2.6016386
• Log P: 2.6016386
• Molar Refractivity: 61.4018 cm^3
• Polarizability: 22.620857 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222 °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: 97%
• Empirical Formula (Hill Notation): C10H4Br2O2

DETAILS

Sigma Aldrich - 523429

Packaging
25 g in glass bottle