(bromomethyl)cyclohexane

• ChemBase ID: 150442
• Molecular Formular: C7H13Br
• Molecular Mass: 177.08212
• Monoisotopic Mass: 176.02006242
• SMILES: C1CCC(CC1)CBr
• Canonical SMILES: BrCC1CCCCC1
• InChI: InChI=1S/C7H13Br/c8-6-7-4-2-1-3-5-7/h7H,1-6H2
• InChIKey: UUWSLBWDFJMSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (bromomethyl)cyclohexane
• IUPAC Traditional name: (bromomethyl)cyclohexane
• Synonyms: (Bromomethyl)cyclohexane; Cyclohexylmethyl bromide; (Bromomethyl)cyclohexane; 溴甲基环己烷; 环己基甲基溴; (溴甲基)环己烷

Database IDs

• CAS Number: 2550-36-9
• MDL Number: MFCD00001509
• Beilstein Number: 635738
• PubChem SID: 24892315; 162244603
• PubChem CID: 137636

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1357932
• LogD (pH = 7.4): 3.1357932
• Log P: 3.1357932
• Molar Refractivity: 40.0408 cm^3
• Polarizability: 15.571908 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-77 °C/26 mmHg(lit.); 99-100°C/40mm
• Flash Point: 134.6 °F; 57 °C; 68°C(154°F)
• Density: 1.269; 1.269 g/mL at 25 °C(lit.)
• Refractive Index: 1.4935; n20/D 1.492; n20/D 1.492(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; 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; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: C6H11CH2Br

DETAILS

Sigma Aldrich - C106003

Packaging
5, 25, 100 g in glass bottle