1-bromo-2-(propan-2-yl)benzene

• ChemBase ID: 42998
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: c1(c(Br)cccc1)C(C)C
• Canonical SMILES: CC(c1ccccc1Br)C
• InChI: InChI=1S/C9H11Br/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3
• InChIKey: LECYCYNAEJDSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(propan-2-yl)benzene
• IUPAC Traditional name: 1-bromo-2-isopropylbenzene
• Synonyms: 1-Bromo-2-isopropylbenzene; 2-Bromocumene; 2-Isopropylbromobenzene; 1-Bromo-2-isopropylbenzene; 1-溴-2-异丙基苯

Database IDs

• CAS Number: 7073-94-1
• EC Number: 230-370-0
• MDL Number: MFCD00051567
• Beilstein Number: 1857014
• PubChem SID: 162047761
• PubChem CID: 23475

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9870076
• LogD (pH = 7.4): 3.9870076
• Log P: 3.9870076
• Molar Refractivity: 47.8716 cm^3
• Polarizability: 18.479822 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210°C
• Density: 1.30
• Refractive Index: 1.5410

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3082
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/38-51/53
• Safety Statements: 26-37-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Hazard statements: H315-H319-H411-H401
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P501A

Product Information

• Purity: >95%; 97%