(2-bromopropyl)benzene

• ChemBase ID: 110375
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: CC(Br)Cc1ccccc1
• Canonical SMILES: CC(Cc1ccccc1)Br
• InChI: InChI=1S/C9H11Br/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
• InChIKey: NVYOCAOZCSNIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromopropyl)benzene
• IUPAC Traditional name: (2-bromopropyl)benzene
• Synonyms: 2-BROMO-1-PHENYLPROPANE; (2-Bromopropyl)benzene; 2-Bromo-1-phenylpropane; (2-溴丙基)苯; 2-溴-1-苯丙烷

Database IDs

• CAS Number: 2114-39-8
• EC Number: 218-315-9
• MDL Number: MFCD00000149
• PubChem SID: 162095989; 24892017
• PubChem CID: 102754

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4512193
• LogD (pH = 7.4): 3.4512193
• Log P: 3.4512193
• Molar Refractivity: 48.0822 cm^3
• Polarizability: 18.386112 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-109 °C/16 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.291 g/ml; 1.291 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Linear Formula: C6H5CH2CH(Br)CH3

DETAILS

MP Biomedicals - 05214742

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B77401

Packaging
5, 25 g in glass bottle