1-(benzyloxy)-2-bromobenzene

• ChemBase ID: 144670
• Molecular Formular: C13H11BrO
• Molecular Mass: 263.12984
• Monoisotopic Mass: 261.99932697
• SMILES: c1ccc(cc1)COc1ccccc1Br
• Canonical SMILES: Brc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C13H11BrO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: NBHAHMHUMMWFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2-bromobenzene
• IUPAC Traditional name: 1-(benzyloxy)-2-bromobenzene
• Synonyms: Benzyloxy-1-bromobenzene; 2-Bromophenol Benzyl Ether; 2-Bromophenyl Benzyl Ether; 1-Bromo-2-benzyloxybenzene; 2-(Benzyloxy)bromobenzene; 1-(benzyloxy)-2-bromobenzene; Benzyl 2-bromophenyl ether; 2-Benzyloxybromobenzene; 苄基 2-溴苯基醚; 2-苄氧基溴苯

Database IDs

• CAS Number: 31575-75-4
• MDL Number: MFCD03427006
• PubChem SID: 24873925; 162238882
• PubChem CID: 561828

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3088
• LogD (pH = 7.4): 4.3088
• Log P: 4.3088
• Molar Refractivity: 64.7566 cm^3
• Polarizability: 25.130613 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil
• Refractive Index: n20/D >1.6060(lit.)
• Hydrophobicity(logP): 4.602

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 96%
• Linear Formula: C6H5CH2OC6H4Br

DETAILS

Sigma Aldrich - 519642

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - B286125

Reagent used in the preparation of different inhibitors.