1,2,3,4,5-pentabromo-6-methylbenzene

• ChemBase ID: 138420
• Molecular Formular: C7H3Br5
• Molecular Mass: 486.61872
• Monoisotopic Mass: 481.6151601
• SMILES: Cc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: Brc1c(C)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
• InChIKey: OZHJEQVYCBTHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentabromo-6-methylbenzene
• IUPAC Traditional name: pentabromotoluene
• Synonyms: 2,3,4,5,6-Pentabromotoluene; 2,3,4,5,6-五溴甲苯

Database IDs

• CAS Number: 87-83-2
• EC Number: 201-774-4
• MDL Number: MFCD00000060
• PubChem SID: 162232676; 24854991
• PubChem CID: 6906

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.3304305
• LogD (pH = 7.4): 6.3304305
• Log P: 6.3304305
• Molar Refractivity: 69.2132 cm^3
• Polarizability: 27.570992 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 285-286 °C(lit.)

Safety Information

• 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: 99%
• Linear Formula: C6Br5CH3