1-bromooctadecane

• ChemBase ID: 134136
• Molecular Formular: C18H37Br
• Molecular Mass: 333.39038
• Monoisotopic Mass: 332.20786318
• SMILES: CCCCCCCCCCCCCCCCCCBr
• Canonical SMILES: CCCCCCCCCCCCCCCCCCBr
• InChI: InChI=1S/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
• InChIKey: WSULSMOGMLRGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromooctadecane
• IUPAC Traditional name: 1-bromooctadecane
• Synonyms: 1-Bromooctadecane; Octadecyl bromide; Stearyl bromide; n-Octadecyl bromide; 十八烷基溴; 硬脂基溴; 1-溴十八烷; 1-溴十八烷 97%

Database IDs

• CAS Number: 112-89-0
• EC Number: 204-013-4
• MDL Number: MFCD00000231
• Beilstein Number: 774145
• PubChem SID: 162228413; 24851920
• PubChem CID: 8218

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.56937
• LogD (pH = 7.4): 8.56937
• Log P: 8.56937
• Molar Refractivity: 92.5834 cm^3
• Polarizability: 36.428463 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 25-30 °C; 25-30 °C(lit.); 25-30°C
• Boiling Point: 150-152°C/0.1mm; 214-216 °C/12 mmHg(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 0.976; 0.976 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98% (capillary GC); ≥97.0%; ≥97.0% (GC); ≥99.0% (GC); 97%
• Grade: puriss.; purum
• Linear Formula: CH3(CH2)17Br

DETAILS

Sigma Aldrich - 199494

Packaging
100, 500 g in glass bottle