1-bromooctane

• ChemBase ID: 92810
• Molecular Formular: C8H17Br
• Molecular Mass: 193.12458
• Monoisotopic Mass: 192.05136254
• SMILES: BrCCCCCCCC
• Canonical SMILES: CCCCCCCCBr
• InChI: InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
• InChIKey: VMKOFRJSULQZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromooctane
• IUPAC Traditional name: 1-bromooctane
• Synonyms: Octyl bromide; 1-Bromooctane; n-OCTYL BROMIDE; 1-Bromooctane; Capryl bromide; n-Octyl bromide; 辛基溴; 1-溴辛烷

Database IDs

• CAS Number: 111-83-1
• EC Number: 203-912-9
• MDL Number: MFCD00000276
• Beilstein Number: 1733136
• Merck Index: 146764
• PubChem SID: 162079508; 24849270; 24845135
• PubChem CID: 8140

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.123684
• LogD (pH = 7.4): 4.123684
• Log P: 4.123684
• Molar Refractivity: 46.5734 cm^3
• Polarizability: 18.09317 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -55 °C; -55°C; -55°C; -56 - -55°C
• Boiling Point: 200-202°C; 201 °C(lit.); 201°C
• Flash Point: 176 °F; 78°C(172°F); 80 °C; 80°C
• Density: 1.114; 1.118; 1.118 g/mL at 25 °C(lit.)
• Refractive Index: 1.4518; 1.4520; n20/D 1.452; n20/D 1.452(lit.)
• Vapor Pressure: 0.34 mmHg ( 25 °C)
• Vapor Density: 6.7 (vs air)
• Hydrophobicity(logP): 4.779

Safety Information

• Storage Warning: Irritant
• RTECS: RG8575000
• European Hazard Symbols: Nature polluting (N)
• UN Number: UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 50/53
• Safety Statements: 60-61
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400; H400-H410-H227
• GHS Precautionary statements: P273; P273-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.5% (GC); 95%; 98+%; 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)7Br

DETAILS

MP Biomedicals - 05205778

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 152951

Packaging
100, 500 g in glass bottle