2,6-dichloro-4-(chloroimino)cyclohexa-2,5-dien-1-one

• ChemBase ID: 108586
• Molecular Formular: C6H2Cl3NO
• Molecular Mass: 210.44518
• Monoisotopic Mass: 208.92019673
• SMILES: Cl/N=C\1/C=C(Cl)C(=O)C(=C1)Cl
• Canonical SMILES: Cl/N=C/1\C=C(Cl)C(=O)C(=C1)Cl
• InChI: InChI=1S/C6H2Cl3NO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H
• InChIKey: YHUMTHWQGWPJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(chloroimino)cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: gibbs reagent
• Synonyms: N,2,6-Trichloro-p-benzoquinoneimide; Gibb’s reagent; 2,6-DICHLORO-1,4-QUINONE-4-CHLORIMIDE; 2,6-Dichloroquinone-4-chloroimide; 2,6-Dichloro-4-(chloroiMino)cyclohexa-2,5-dienone; 2,6-二氯苯醌氯亚胺; Gibb 试剂; 2,6-二氯醌-4-氯亚胺

Database IDs

• CAS Number: 101-38-2
• EC Number: 202-937-2
• MDL Number: MFCD00001611
• Beilstein Number: 2364249
• PubChem SID: 24894032; 162094165; 24861862
• PubChem CID: 7556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.576893
• LogD (pH = 7.4): 2.5768945
• Log P: 2.5768945
• Molar Refractivity: 48.0048 cm^3
• Polarizability: 17.14059 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67 °C(lit.); 65-68 °C

Safety Information

• RTECS: GU5470000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3224
• German water hazard class: 3
• Hazard Class: 4.1
• Risk Statements: 5-11-36/37/38
• Safety Statements: 15-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H242-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3224 4.1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (TLC); ≥99.0%; ≥99.0% (AT); 97%
• Quality: for spectrophotometric det. of vitamin B6
• Empirical Formula (Hill Notation): C6H2Cl3NO

DETAILS

Sigma Aldrich - D6511

包装
5, 10, 25, 50 g in glass bottle