1-bromodecane

• ChemBase ID: 92270
• Molecular Formular: C10H21Br
• Molecular Mass: 221.17774
• Monoisotopic Mass: 220.08266267
• SMILES: BrCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCBr
• InChI: InChI=1S/C10H21Br/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3
• InChIKey: MYMSJFSOOQERIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromodecane
• IUPAC Traditional name: 1-bromodecane
• Synonyms: Decyl bromide; 1-Bromodecane; n-Decyl bromide; 1-Bromodecane; Decylbromide; 癸基溴; 1-溴癸烷

Database IDs

• CAS Number: 112-29-8
• EC Number: 203-955-3
• MDL Number: MFCD00000221
• Beilstein Number: 1735227
• PubChem SID: 162078968; 24848745
• PubChem CID: 8173

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.012821
• LogD (pH = 7.4): 5.012821
• Log P: 5.012821
• Molar Refractivity: 55.7754 cm^3
• Polarizability: 21.74532 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -30°C
• Boiling Point: 238 °C(lit.); 238°C
• Flash Point: 201.2 °F; 94 °C; 94°C(201°F)
• Density: 1.066 g/mL at 25 °C(lit.); 1.067
• Refractive Index: 1.4560; n20/D 1.456; n20/D 1.456(lit.)

Safety Information

• RTECS: HD6850000
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20-50/53
• Safety Statements: 36-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H331-H400-H410; H400
• GHS Precautionary statements: P273; P280F-P273-P405-P403+P233-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CH3(CH2)9Br

DETAILS

Sigma Aldrich - 145785

Packaging
100, 500 g in glass bottle
2 kg in glass bottle