1-bromo-2-(but-3-en-1-yl)benzene

• ChemBase ID: 73738
• Molecular Formular: C10H11Br
• Molecular Mass: 211.09834
• Monoisotopic Mass: 210.00441235
• SMILES: Brc1c(cccc1)CCC=C
• Canonical SMILES: C=CCCc1ccccc1Br
• InChI: InChI=1S/C10H11Br/c1-2-3-6-9-7-4-5-8-10(9)11/h2,4-5,7-8H,1,3,6H2
• InChIKey: YYTVAFQKTIHSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(but-3-en-1-yl)benzene
• IUPAC Traditional name: 1-bromo-2-(but-3-en-1-yl)benzene
• Synonyms: 4-(2-Bromophenyl)but-1-ene; 2-(But-3-en-1-yl)bromobenzene; 1-Bromo-2-(3-butenyl)benzene; 4-(2-bromophenyl)-1-butene; 1-溴-2-(3-丁烯基)苯; 4-(2-溴苯基)-1-丁烯

Database IDs

• CAS Number: 71813-50-8
• MDL Number: MFCD01319539
• PubChem SID: 24881136; 162038657
• PubChem CID: 3485712

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2851377
• LogD (pH = 7.4): 4.2851377
• Log P: 4.2851377
• Molar Refractivity: 52.5691 cm^3
• Polarizability: 20.06012 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 236-237 °C(lit.)
• Density: 1.270 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5470(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: BrC6H4CH2CH2CH=CH2

DETAILS

Sigma Aldrich - 586854

Packaging
1 g in glass bottle