(3-bromopropoxy)benzene

• ChemBase ID: 69598
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: O(c1ccccc1)CCCBr
• Canonical SMILES: BrCCCOc1ccccc1
• InChI: InChI=1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: NIDWUZTTXGJFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopropoxy)benzene
• IUPAC Traditional name: benzene, (3-bromopropoxy)-
• Synonyms: (3-Bromopropoxy)benzene; 3-Phenoxypropyl bromide; 1-Bromo-3-phenoxypropane; 3-Bromopropyl phenyl ether; 3-Bromopropyl phenyl ether; 3-Phenoxypropyl bromide; (3-Bromopropoxy)benzene; 1-溴-3-苯氧基丙烷; 3-溴丙基苯基醚; 3-苯氧基溴丙烷

Database IDs

• CAS Number: 588-63-6
• EC Number: 209-623-4
• MDL Number: MFCD00000256
• Beilstein Number: 508978
• PubChem SID: 24898224; 162035324
• PubChem CID: 68522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7255194
• LogD (pH = 7.4): 2.7255194
• Log P: 2.7255194
• Molar Refractivity: 49.7134 cm^3
• Polarizability: 19.19021 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10-11 °C(lit.); 10-11°C
• Boiling Point: 130-134 °C/14 mmHg(lit.); 130-134°C/14mm
• Flash Point: 204.8 °F; 96 °C; 96°C(204°F)
• Density: 1.365; 1.365 g/mL at 25 °C(lit.)
• Refractive Index: 1.5460; n20/D 1.546(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%; 98%
• Linear Formula: C6H5O(CH2)3Br

DETAILS

Sigma Aldrich - P16303

Packaging
25, 100 g in glass bottle