1-(benzyloxy)-3-bromobenzene

• ChemBase ID: 10544
• Molecular Formular: C13H11BrO
• Molecular Mass: 263.12984
• Monoisotopic Mass: 261.99932697
• SMILES: c1cc(cc(c1)Br)OCc1ccccc1
• Canonical SMILES: Brc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H11BrO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2
• InChIKey: HVWZMGZBJCJDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-bromobenzene
• IUPAC Traditional name: 1-(benzyloxy)-3-bromobenzene
• Synonyms: 1-Benzyloxy-3-Bromobenzene; 3-Benzyloxybromobenzene; 3-Benzyloxybromobenzene; Benzyl 3-bromophenyl ether; 3-苄氧基溴苯

Database IDs

• CAS Number: 53087-13-1
• MDL Number: MFCD00155065
• PubChem SID: 160973851; 24884981
• PubChem CID: 2756638

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: 25.123371 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60 °C; 57-60°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-43-50/53
• Safety Statements: 26-36/37/39-60-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 96%; 98%
• Linear Formula: C6H5CH2OC6H4Br

DETAILS

Sigma Aldrich - 668419

Packaging
10, 50 g in glass bottle