1-bromohexadecane

• ChemBase ID: 150380
• Molecular Formular: C16H33Br
• Molecular Mass: 305.33722
• Monoisotopic Mass: 304.17656306
• SMILES: CCCCCCCCCCCCCCCCBr
• Canonical SMILES: CCCCCCCCCCCCCCCCBr
• InChI: InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
• InChIKey: HNTGIJLWHDPAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromohexadecane
• IUPAC Traditional name: 1-bromohexadecane
• Synonyms: Cetyl bromide; Hexadecyl bromide; 1-Bromohexadecane; n-Hexadecyl bromide; 1-bromohexadecane; 溴代十六烷; 鲸蜡基溴; 1-溴十六烷

Database IDs

• CAS Number: 112-82-3
• EC Number: 204-008-7
• MDL Number: MFCD00000230
• Beilstein Number: 773989
• PubChem SID: 162244541; 24854042
• PubChem CID: 8213

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.680233
• LogD (pH = 7.4): 7.680233
• Log P: 7.680233
• Molar Refractivity: 83.3814 cm^3
• Polarizability: 32.75086 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 16-18 °C(lit.); 16-18°C; 17 - 19°C
• Boiling Point: 190 °C/11 mmHg(lit.); 336°C
• Flash Point: 176°C(348°F); 177 °C; 350.6 °F
• Density: 0.999 g/mL at 25 °C(lit.); 1.000
• Refractive Index: 1.4620; n20/D 1.461(lit.)
• Vapor Pressure: <1 mmHg ( 20 °C)
• Vapor Density: 10.6 (vs air)
• Hydrophobicity(logP): 9.011

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3(CH2)15Br

DETAILS

Sigma Aldrich - 234451

Packaging
100 g in glass bottle