(pentabromophenyl)methanol

• ChemBase ID: 151211
• Molecular Formular: C7H3Br5O
• Molecular Mass: 502.61812
• Monoisotopic Mass: 497.61007472
• SMILES: C(c1c(c(c(c(c1Br)Br)Br)Br)Br)O
• Canonical SMILES: OCc1c(Br)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C7H3Br5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
• InChIKey: KKWHDMUCBWSKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentabromophenyl)methanol
• IUPAC Traditional name: (pentabromophenyl)methanol
• Synonyms: 2,3,4,5,6-Pentabromobenzyl alcohol; 2,3,4,5,6-五溴苄基醇

Database IDs

• CAS Number: 79415-41-1
• MDL Number: MFCD00192377
• PubChem SID: 162245368; 24865218
• PubChem CID: 2733946

CALCULATED PROPERTIES

• Acid pKa: 14.323008
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0496593
• LogD (pH = 7.4): 5.0496593
• Log P: 5.0496593
• Molar Refractivity: 70.9879 cm^3
• Polarizability: 28.392763 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 260 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: C6Br5CH2OH

DETAILS

Sigma Aldrich - 403776

Packaging
1 g in glass bottle