1-bromo-4-(propan-2-yl)benzene

• ChemBase ID: 8930
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: c1c(ccc(c1)C(C)C)Br
• Canonical SMILES: CC(c1ccc(cc1)Br)C
• InChI: InChI=1S/C9H11Br/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
• InChIKey: MOZHUOIQYVYEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-4-bromobenzene
• Synonyms: 4-Bromoisopropylbenzene; 4-Bromocumene; 1-Bromo-4-isopropylbenzene; 4-Isopropylbromobenzene; 1-Bromo-4-isopropylbenzene; 1-bromo-4-(propan-2-yl)benzene; 4-溴枯烯; 1-溴-4-异丙基苯; 1-溴-4-异丙苯

Database IDs

• CAS Number: 586-61-8
• EC Number: 209-577-5
• MDL Number: MFCD00039159
• Beilstein Number: 1858096
• PubChem SID: 160972237; 24846325
• PubChem CID: 11462

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: 18.478355 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: -12°C
• Boiling Point: 103-104 °C(lit.); 219°C; 95-96°C/12mm
• Flash Point: >100°C(212°F); 201.2 °F; 94 °C
• Density: 1.286 g/mL at 20 °C(lit.); 1.315
• Refractive Index: 1.5360; n20/D 1.537
• Hydrophobicity(logP): 4.432

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 2810; UN3082
• German water hazard class: 2
• Hazard Class: 6.1; 9
• Packing Group: 3; III
• Risk Statements: 22-51/53; 36/38-51/53
• Safety Statements: 60
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411; H315-H319-H411-H401
• GHS Precautionary statements: P273; P280-P305+P351+P338-P302+P352-P321-P362-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥95.0%; 95%; 97%
• Empirical Formula (Hill Notation): C9H11Br