N-[4-(hydroxyimino)cyclohexa-2,5-dien-1-ylidene]hydroxylamine

• ChemBase ID: 107582
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: O/N=C\1/C=C/C(=N\O)/C=C1
• Canonical SMILES: O/N=C/1\C=C/C(=N/O)/C=C1
• InChI: InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,9-10H/b7-5-,8-6+
• InChIKey: LNHURPJLTHSVMU-CGXWXWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(hydroxyimino)cyclohexa-2,5-dien-1-ylidene]hydroxylamine
• IUPAC Traditional name: N-[4-(hydroxyimino)cyclohexa-2,5-dien-1-ylidene]hydroxylamine
• Synonyms: p-Benzoquinonedioxime; Quinone dioxime; p-QUINONE DIOXIME; p-Benzoquinone dioxime; 对苯醌二肟

Database IDs

• CAS Number: 105-11-3
• EC Number: 203-271-5
• MDL Number: MFCD00063636
• Beilstein Number: 2043234
• PubChem SID: 162094833; 24847527; 24891555
• PubChem CID: 7737

CALCULATED PROPERTIES

• Acid pKa: 8.347492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0424545
• LogD (pH = 7.4): 0.99681795
• Log P: 1.0430734
• Molar Refractivity: 38.6722 cm^3
• Polarizability: 13.443841 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 °C (dec.)(lit.); 243°C; ca 223°C dec.
• Density: 1.490

Safety Information

• RTECS: DK4900000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-40; R:22
• Safety Statements: 36/37-60; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H351-H302
• GHS Precautionary statements: P281-P264-P301+P312-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥90% (TLC); 95%; 95+%; 97%
• Grade: technical
• Linear Formula: C6H4(=NOH)2

DETAILS

MP Biomedicals - 05204240

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 12320

Packaging
250 g in poly bottle

REFERENCES

• Vulcanizing agent for rubber.