3,5-dibromophenol

• ChemBase ID: 75511
• Molecular Formular: C6H4Br2O
• Molecular Mass: 251.90336
• Monoisotopic Mass: 249.86288875
• SMILES: Oc1cc(cc(c1)Br)Br
• Canonical SMILES: Oc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• InChIKey: PZFMWYNHJFZBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromophenol
• IUPAC Traditional name: 3,5-dibromophenol
• Synonyms: 3,5-Dibromophenol 98%; 3,5-Dibromophenol; 3,5-Dibromophenol; 3,5-二溴苯酚

Database IDs

• CAS Number: 626-41-5
• MDL Number: MFCD06411376
• PubChem SID: 24883433; 162040429
• PubChem CID: 12280

CALCULATED PROPERTIES

• Acid pKa: 8.219023
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2063625
• LogD (pH = 7.4): 3.1462739
• Log P: 3.2071857
• Molar Refractivity: 43.2845 cm^3
• Polarizability: 16.90429 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82°C; 79-83 °C(lit.); 79-83°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H4Br2O

DETAILS

Sigma Aldrich - 646105

Packaging
1, 10 g in glass bottle