1-bromo-4-propylbenzene

• ChemBase ID: 76435
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: Brc1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)Br
• InChI: InChI=1S/C9H11Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3
• InChIKey: NUPWGLKBGVNSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-propylbenzene
• IUPAC Traditional name: 1-bromo-4-propylbenzene
• Synonyms: 1-Bromo-4-propylbenzene; 4-(n-Propyl)bromobenzene; 1-Bromo-4-n-propylbenzene; 1-Bromo-4-propylbenzene; 1-溴-4-丙基苯; 1-溴-4-正-丙基苯

Database IDs

• CAS Number: 588-93-2
• MDL Number: MFCD00012456
• PubChem SID: 162041339; 24859194
• PubChem CID: 136374

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.144557
• LogD (pH = 7.4): 4.144557
• Log P: 4.144557
• Molar Refractivity: 47.924 cm^3
• Polarizability: 18.478985 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225 °C(lit.); 225°C; 225°C
• Flash Point: 203 °F; 95 °C; 95°C; 95°C(203°F)
• Density: 1.286; 1.286 g/mL at 25 °C(lit.)
• Refractive Index: 1.537; n20/D 1.537(lit.)
• Hydrophobicity(logP): 4.562

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-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: 95%; 98%; 99%
• Linear Formula: CH3CH2CH2C6H4Br

DETAILS

Sigma Aldrich - 319880

Packaging
5, 25 g in glass bottle