2-bromo-1,3-bis(propan-2-yl)benzene

• ChemBase ID: 143542
• Molecular Formular: C12H17Br
• Molecular Mass: 241.16738
• Monoisotopic Mass: 240.05136254
• SMILES: CC(C)c1cccc(c1Br)C(C)C
• Canonical SMILES: CC(c1cccc(c1Br)C(C)C)C
• InChI: InChI=1S/C12H17Br/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,1-4H3
• InChIKey: QEOQKWIURDCGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-bis(propan-2-yl)benzene
• IUPAC Traditional name: 2-bromo-1,3-diisopropylbenzene
• Synonyms: 2,6-Diisopropylbromobenzene; 2,6-Diisopropylphenyl bromide; 2-Bromo-1,3-bis(1-methylethyl)benzene; 2-Bromo-1,3-diisopropylbenzene; 1-Bromo-2,6-diisopropylbenzene; 2-Bromo-1,3-diisopropylbenzene; 2,6-二异丙基溴苯; 2,6-二异丙基苯基溴; 2-溴-1,3-二异丙基苯; 2-溴-1,3-双(1-甲基乙基)苯; 1-溴-2,6-二异丙基苯

Database IDs

• CAS Number: 57190-17-7
• MDL Number: MFCD16876782
• PubChem SID: 162237760
• PubChem CID: 12140915

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2320166
• LogD (pH = 7.4): 5.2320166
• Log P: 5.2320166
• Molar Refractivity: 62.0624 cm^3
• Polarizability: 23.896442 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C
• Density: 1.171 g/mL at 25 °C
• Refractive Index: n20/D 1.532

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12H17Br

DETAILS

Sigma Aldrich - 719838

Packaging
1 g in glass bottle