bromocyclohexane

• ChemBase ID: 109500
• Molecular Formular: C6H11Br
• Molecular Mass: 163.05554
• Monoisotopic Mass: 162.00441235
• SMILES: BrC1CCCCC1
• Canonical SMILES: BrC1CCCCC1
• InChI: InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2
• InChIKey: AQNQQHJNRPDOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromocyclohexane
• IUPAC Traditional name: bromocyclohexane
• Synonyms: CYCLOHEXYL BROMIDE; Bromocyclohexane; cyclohexyl bromide; Bromocyclohexane; 环己基溴; 溴代环己烷

Database IDs

• CAS Number: 108-85-0
• EC Number: 203-622-2
• MDL Number: MFCD00003819
• Beilstein Number: 1098373
• Merck Index: 142730
• PubChem SID: 162095263; 24848205
• PubChem CID: 7960
• Chemspider ID: 7672
• Wikipedia Title: Bromocyclohexane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8207805
• LogD (pH = 7.4): 2.8207805
• Log P: 2.8207805
• Molar Refractivity: 35.31 cm^3
• Polarizability: 13.763011 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless liquid; Liquid
• Melting Point: -57°C
• Boiling Point: 166-167 °C; 166-167 °C(lit.); 166-167°C
• Flash Point: 145.4 °F; 62.8 °C; 62°C(143°F); 63 °C
• Density: 1.324 g/cm^3; 1.324 g/mL at 25 °C(lit.); 1.335
• Refractive Index: 1.4950; n20/D 1.495; n20/D 1.495(lit.)

Safety Information

• Storage Warning: Air & Light Sensitive
• RTECS: GU7171700
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (GC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H11Br

DETAILS

Sigma Aldrich - 135194

Packaging
1 kg in glass bottle
5, 100, 500 g in glass bottle