1-(benzyloxy)-4-bromo-2-chlorobenzene

• ChemBase ID: 140522
• Molecular Formular: C13H10BrClO
• Molecular Mass: 297.5749
• Monoisotopic Mass: 295.96035462
• SMILES: c1ccc(cc1)COc1ccc(cc1Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H10BrClO/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: RUVDUIQMBVBZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-bromo-2-chlorobenzene
• IUPAC Traditional name: 1-(benzyloxy)-4-bromo-2-chlorobenzene
• Synonyms: 4-Bromo-2-chloro-1-(phenylmethoxy)-benzene; 1-Benzyloxy-4-bromo-2-chlorobenzene; 1-Benzyloxy-4-bromo-2-chlorobenzene; 1-苄氧基-4-溴-2-氯苯

Database IDs

• CAS Number: 56872-27-6
• MDL Number: MFCD09265138
• PubChem SID: 24885575; 162234766
• PubChem CID: 10913524

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.912845
• LogD (pH = 7.4): 4.912845
• Log P: 4.912845
• Molar Refractivity: 69.5614 cm^3
• Polarizability: 27.070948 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 58-62 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 37/38-41-50/53
• Safety Statements: 26-36/37/39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H410
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H10BrClO

DETAILS

Sigma Aldrich - 680567

Packaging
1, 5 g in glass bottle