1-bromo-4-(tert-butoxy)benzene

• ChemBase ID: 41438
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: O(C(C)(C)C)c1ccc(Br)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H13BrO/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
• InChIKey: QIWQHUCUWNGYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(tert-butoxy)benzene
• IUPAC Traditional name: 1-bromo-4-(tert-butoxy)benzene
• Synonyms: 4-tert-Butoxybromobenzene; 1-Bromo-4-tert-butoxybenzene; 1-Bromo-4-(tert-butoxy)benzene; 1-Bromo-4-(tert-butoxy)benzene; 4-(tert-Butoxy)bromobenzene; 1-bromo-4-tert-butoxybenzene; 1-溴-4-叔丁氧基苯

Database IDs

• CAS Number: 60876-70-2
• EC Number: 000-000-0
• MDL Number: MFCD00792676
• Beilstein Number: 2516411
• PubChem SID: 162046201
• PubChem CID: 2763959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6382868
• LogD (pH = 7.4): 3.6382868
• Log P: 3.6382868
• Molar Refractivity: 53.9496 cm^3
• Polarizability: 21.10424 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 33 °C; 32-33°C
• Boiling Point: 63-65°C/0.4mm; 63-65°C/0.4mm
• Refractive Index: 1.5265

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: >95%; 98%