2-(2-bromophenyl)-1,3-dimethoxybenzene

• ChemBase ID: 142542
• Molecular Formular: C14H13BrO2
• Molecular Mass: 293.15582
• Monoisotopic Mass: 292.00989166
• SMILES: COc1cccc(c1c1ccccc1Br)OC
• Canonical SMILES: COc1cccc(c1c1ccccc1Br)OC
• InChI: InChI=1S/C14H13BrO2/c1-16-12-8-5-9-13(17-2)14(12)10-6-3-4-7-11(10)15/h3-9H,1-2H3
• InChIKey: PUOROVCYOTZRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-1,3-dimethoxybenzene
• IUPAC Traditional name: 2-(2-bromophenyl)-1,3-dimethoxybenzene
• Synonyms: 2′-Bromo-2,6-dimethoxybiphenyl; 2′-溴-2,6-二甲氧基联苯

Database IDs

• CAS Number: 755017-61-9
• MDL Number: MFCD07369791
• PubChem SID: 162236770; 24884109
• PubChem CID: 16217965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.073881
• LogD (pH = 7.4): 4.073881
• Log P: 4.073881
• Molar Refractivity: 71.7434 cm^3
• Polarizability: 28.980146 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146 °C(lit.)

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: 41-50/53
• Safety Statements: 26-36/39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H410
• GHS Precautionary statements: 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): C14H13BrO2

DETAILS

Sigma Aldrich - 655481

Packaging
5 g in glass bottle