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

• ChemBase ID: 85870
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: Brc1cc(ccc1)C(C)C
• Canonical SMILES: Brc1cccc(c1)C(C)C
• InChI: InChI=1S/C9H11Br/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,1-2H3
• InChIKey: GBSGGFCCQZUXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(propan-2-yl)benzene
• IUPAC Traditional name: 1-bromo-3-isopropylbenzene
• Synonyms: 3-Bromocumene; 3-Isopropylbromobenzene; 1-Bromo-3-isopropylbenzene; 1-bromo-3-isopropylbenzene; 3-Isopropylbromobenzene; 1-溴-3-异丙基苯

Database IDs

• CAS Number: 5433-01-2
• EC Number: 000-000-0
• MDL Number: MFCD01318112
• Beilstein Number: 1858092
• PubChem SID: 162072986
• PubChem CID: 138499

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: 18.478485 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; 52-53°C/0.8mm
• Density: 1.285
• Refractive Index: 1.5310

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: 26-36-61
• TSCA Listed: 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%