1-bromoicosane

• ChemBase ID: 87285
• Molecular Formular: C20H41Br
• Molecular Mass: 361.44354
• Monoisotopic Mass: 360.23916331
• SMILES: BrCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCBr
• InChI: InChI=1S/C20H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3
• InChIKey: CZASMUMJSKOHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromoicosane
• IUPAC Traditional name: 1-bromoeicosane
• Synonyms: 1-Bromoeicosane; Eicosyl bromide; 1-Bromoeicosane; ARACHIDYL BROMIDE; 溴代二十烷; 1-溴二十烷

Database IDs

• CAS Number: 4276-49-7
• EC Number: 224-277-4
• MDL Number: MFCD00013542
• Beilstein Number: 1763647
• PubChem SID: 162074396; 24859863; 24850276
• PubChem CID: 20271

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.458508
• LogD (pH = 7.4): 9.458508
• Log P: 9.458508
• Molar Refractivity: 101.7854 cm^3
• Polarizability: 40.10876 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 36°C; 36-39 °C; 36-39 °C(lit.)
• Flash Point: 113 °C; 113°C; 235.4 °F
• Vapor Pressure: <1 mmHg ( 20 °C)
• Vapor Density: 12.5 (vs air)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)19Br

DETAILS

MP Biomedicals - 05215983

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 330485

Packaging
25 g in glass bottle