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

• ChemBase ID: 108889
• Molecular Formular: C6H2Br2ClNO
• Molecular Mass: 299.34718
• Monoisotopic Mass: 296.81916537
• SMILES: Cl/N=C\1/C=C(Br)C(=O)C(=C1)Br
• Canonical SMILES: Cl/N=C/1\C=C(Br)C(=O)C(=C1)Br
• InChI: InChI=1S/C6H2Br2ClNO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H
• InChIKey: JYWKEVKEKOTYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-(chloroimino)cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 2,6-dibromoquinonechloroimide
• Synonyms: 2,6-DIBROMO-1,4-QUINONE-4-CHLORIMIDE; 2,6-Dibromo-N-chloro-p-benzoquinoneimine; 2,6-Dibromoquinone-4-chloroimide; 2,6-Dibromoquinone-4-chloroimide

Database IDs

• CAS Number: 537-45-1
• EC Number: 208-667-1
• MDL Number: MFCD00013792
• Beilstein Number: 2094249
• PubChem SID: 162088922
• PubChem CID: 10835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.906307
• LogD (pH = 7.4): 2.9063103
• Log P: 2.9063106
• Molar Refractivity: 53.6408 cm^3
• Polarizability: 19.32732 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GU5435000
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 5-20/21; R:34
• Safety Statements: 36/37; S:26-27/28-36/37/39-46-64
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: JIS special grade
• Empirical Formula (Hill Notation): C6H2Br2ClNO

DETAILS

MP Biomedicals - 05209113

MP Biomedicals Rare Chemical collection