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

• ChemBase ID: 73740
• Molecular Formular: C11H13Br
• Molecular Mass: 225.12492
• Monoisotopic Mass: 224.02006242
• SMILES: Brc1c(cccc1)CCC(=C)C
• Canonical SMILES: CC(=C)CCc1ccccc1Br
• InChI: InChI=1S/C11H13Br/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-6H,1,7-8H2,2H3
• InChIKey: AYBPGVKOKLIVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 130955-17-8
• MDL Number: MFCD00671886
• PubChem SID: 24882564; 162038659
• PubChem CID: 14784488

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.528499
• LogD (pH = 7.4): 4.528499
• Log P: 4.528499
• Molar Refractivity: 56.8511 cm^3
• Polarizability: 21.891764 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 105 °C; 221 °F
• Density: 1.215 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5430(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13Br

DETAILS

Sigma Aldrich - 633585

Packaging
1 g in glass bottle