(3-bromopropyl)benzene

• ChemBase ID: 74475
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: BrCCCc1ccccc1
• Canonical SMILES: BrCCCc1ccccc1
• InChI: InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: XMZQWZJMTBCUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopropyl)benzene
• IUPAC Traditional name: propylbromide, G-phenyl
• Synonyms: (3-Bromoprop-1-yl)benzene; 3-Phenylpropyl bromide; 1-Bromo-3-phenylpropane; 3-BROMO-1-PHENYLPROPANE; (3-bromopropyl)benzene; Hydrocinnamyl bromide; (3-Bromopropyl)benzene; 1-Bromo-3-phenylpropane; (3-溴丙基)苯; 3-苯丙基溴; 1-溴-3-苯基丙烷

Database IDs

• CAS Number: 637-59-2
• EC Number: 211-294-7
• MDL Number: MFCD00000257
• Beilstein Number: 2205527
• PubChem SID: 24887402; 24892016; 162039394
• PubChem CID: 12503

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.479213
• LogD (pH = 7.4): 3.479213
• Log P: 3.479213
• Molar Refractivity: 48.2644 cm^3
• Polarizability: 18.385004 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40°C
• Boiling Point: 188°C; 219-220°C; 219-220°C; 237-238 °C(lit.)
• Flash Point: 101°C(213°F); 102 °C; 215.6 °F
• Density: 1.308; 1.31; 1.31 g/mL at 25 °C(lit.); 1.903 g/ml
• Refractive Index: 1.5460; n20/D 1.546; n20/D 1.546(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/38
• Safety Statements: 23-26-37-60; 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: C6H5(CH2)3Br

DETAILS

MP Biomedicals - 05211787

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B77207

Packaging
5, 100, 500 g in glass bottle