1,2,4,5-tetrabromo-3,6-dimethylbenzene

• ChemBase ID: 138197
• Molecular Formular: C8H6Br4
• Molecular Mass: 421.74924
• Monoisotopic Mass: 417.72029819
• SMILES: Cc1c(c(c(c(c1Br)Br)C)Br)Br
• Canonical SMILES: Cc1c(Br)c(Br)c(c(c1Br)Br)C
• InChI: InChI=1S/C8H6Br4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3
• InChIKey: RXKOKVQKECXYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrabromo-3,6-dimethylbenzene
• IUPAC Traditional name: 1,2,4,5-tetrabromo-3,6-dimethylbenzene
• Synonyms: 2,3,5,6-Tetrabromo-p-xylene; 2,3,5,6-四溴对二甲苯

Database IDs

• CAS Number: 23488-38-2
• EC Number: 245-688-5
• MDL Number: MFCD00010353
• PubChem SID: 24856733; 162232455
• PubChem CID: 31952

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.075099
• LogD (pH = 7.4): 6.075099
• Log P: 6.075099
• Molar Refractivity: 66.6316 cm^3
• Polarizability: 25.979095 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 254-256 °C(lit.)

Safety Information

• RTECS: ZE5170000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Linear Formula: C6Br4(CH3)2