(4-bromobutoxy)benzene

• ChemBase ID: 147726
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1ccc(cc1)OCCCCBr
• Canonical SMILES: BrCCCCOc1ccccc1
• InChI: InChI=1S/C10H13BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
• InChIKey: QBLISOIWPZSVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromobutoxy)benzene
• IUPAC Traditional name: (4-bromobutoxy)benzene
• Synonyms: (4-Bromobutoxy)benzene; 4-Phenoxybutyl bromide; Phenoxybutyl bromide; 4-Bromobutyl phenyl ether; (4-bromobutoxy)benzene; 4-Bromobutyl phenyl ether; (4-Bromobutoxy)benzene; 4-苯氧基丁基溴; 4-苯氧基溴丁烷; 苯氧基丁基溴; 4-溴丁基苯基醚; (4-溴丁氧基)苯

Database IDs

• CAS Number: 1200-03-9
• EC Number: 214-849-1
• MDL Number: MFCD00000262
• Beilstein Number: 2044374
• PubChem SID: 24848058; 162241910
• PubChem CID: 70986

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.242882
• LogD (pH = 7.4): 3.242882
• Log P: 3.242882
• Molar Refractivity: 54.358 cm^3
• Polarizability: 21.011309 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C; 40-43°C; 41-43 °C(lit.)
• Boiling Point: 153-154°C/18mm; 153-156 °C/18 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Hydrophobicity(logP): 3.501

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: C6H5OCH2CH2CH2CH2Br

DETAILS

Sigma Aldrich - 132543

Packaging
5, 25, 100 g in glass bottle