2,3,4,5-tetrabromo-6-methylphenol

• ChemBase ID: 138289
• Molecular Formular: C7H4Br4O
• Molecular Mass: 423.72206
• Monoisotopic Mass: 419.69956275
• SMILES: Cc1c(c(c(c(c1Br)Br)Br)Br)O
• Canonical SMILES: Oc1c(C)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C7H4Br4O/c1-2-3(8)4(9)5(10)6(11)7(2)12/h12H,1H3
• InChIKey: GGIDUULRWQOXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrabromo-6-methylphenol
• IUPAC Traditional name: 2,3,4,5-tetrabromo-6-methylphenol
• Synonyms: 3,4,5,6-Tetrabromo-o-cresol; 3,4,5,6-四溴邻甲酚

Database IDs

• CAS Number: 576-55-6
• EC Number: 209-403-8
• MDL Number: MFCD00002148
• PubChem SID: 24856732; 162232546
• PubChem CID: 11336

CALCULATED PROPERTIES

• Acid pKa: 6.809736
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.237486
• LogD (pH = 7.4): 4.5804625
• Log P: 5.2581124
• Molar Refractivity: 63.5713 cm^3
• Polarizability: 25.062254 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 209-212 °C(lit.)

Safety Information

• RTECS: GP3135000
• 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: CH3C6Br4OH