(1-bromopropan-2-yl)benzene

• ChemBase ID: 276080
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: c1(C(CBr)C)ccccc1
• Canonical SMILES: BrCC(c1ccccc1)C
• InChI: InChI=1S/C9H11Br/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
• InChIKey: XJWVCWQKZQENDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-bromopropan-2-yl)benzene
• IUPAC Traditional name: (1-bromopropan-2-yl)benzene
• Synonyms: (1-bromopropan-2-yl)benzene; beta-Bromocumene; 2-Phenylpropyl bromide; 1-Bromo-2-phenylpropane; 1-溴-2-苯基丙烷

Database IDs

• CAS Number: 1459-00-3
• EC Number: 215-948-2
• MDL Number: MFCD00017888
• Beilstein Number: 1931254
• PubChem SID: 164331990
• PubChem CID: 97813

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3996172
• LogD (pH = 7.4): 3.3996172
• Log P: 3.3996172
• Molar Refractivity: 48.135 cm^3
• Polarizability: 18.38398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-116°C/15mm
• Flash Point: 90°C(194°F)
• Density: 1.314
• Refractive Index: 1.5470
• Hydrophobicity(logP): 3.422

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A

Product Information

• Purity: 95%; 97%