1-bromodocosane

• ChemBase ID: 106791
• Molecular Formular: C22H45Br
• Molecular Mass: 389.4967
• Monoisotopic Mass: 388.27046344
• SMILES: CCCCCCCCCCCCCCCCCCCCCCBr
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCBr
• InChI: InChI=1S/C22H45Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3
• InChIKey: QYOXLKAKUAASNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromodocosane
• IUPAC Traditional name: 1-bromodocosane
• Synonyms: BEHENYL BROMIDE; 1-Bromodocosane; Docosyl bromide; 1-Bromodocosane; n-DOCOSYL BROMIDE; 1-溴二十二烷

Database IDs

• CAS Number: 6938-66-5
• EC Number: 230-069-4
• MDL Number: MFCD00013543
• Beilstein Number: 1770458
• PubChem SID: 24850271; 162088787; 24860092
• PubChem CID: 81355

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.347645
• LogD (pH = 7.4): 10.347645
• Log P: 10.347645
• Molar Refractivity: 110.9874 cm^3
• Polarizability: 43.791138 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.); 46-48 °C
• Boiling Point: 225 °C/0.6 mmHg(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95+%; 96%
• Grade: purum
• Linear Formula: CH3(CH2)21Br

DETAILS

MP Biomedicals - 05201428

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05213356

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 332941

Packaging
25 g in glass bottle