2,3-dichloro-5,8-dihydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 140142
• Molecular Formular: C10H4Cl2O4
• Molecular Mass: 259.04236
• Monoisotopic Mass: 257.94866397
• SMILES: c1cc(c2c(c1O)C(=O)C(=C(C2=O)Cl)Cl)O
• Canonical SMILES: O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl
• InChI: InChI=1S/C10H4Cl2O4/c11-7-8(12)10(16)6-4(14)2-1-3(13)5(6)9(7)15/h1-2,13-14H
• InChIKey: UVESKDKGJSABKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5,8-dihydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3-dichloro-5,8-dihydroxynaphthalene-1,4-dione
• Synonyms: 2,3-Dichloro-5,8-dihydroxy-1,4-naphthoquinone; 2,3-二氯-5,8-二羟基-1,4-萘醌

Database IDs

• CAS Number: 14918-69-5
• MDL Number: MFCD00075261
• PubChem SID: 162234386; 24861160
• PubChem CID: 4407

CALCULATED PROPERTIES

• Acid pKa: 9.520698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.965051
• LogD (pH = 7.4): 2.961839
• Log P: 2.965092
• Molar Refractivity: 59.7276 cm^3
• Polarizability: 21.959076 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-199 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H4Cl2O4

DETAILS

Sigma Aldrich - 343420

Packaging
1 g in glass bottle