1-bromo-5-methylhexane

• ChemBase ID: 302151
• Molecular Formular: C7H15Br
• Molecular Mass: 179.098
• Monoisotopic Mass: 178.03571248
• SMILES: CC(C)CCCCBr
• Canonical SMILES: BrCCCCC(C)C
• InChI: InChI=1S/C7H15Br/c1-7(2)5-3-4-6-8/h7H,3-6H2,1-2H3
• InChIKey: XAOFMTDKQYEOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-methylhexane
• IUPAC Traditional name: 1-bromo-5-methylhexane
• Synonyms: 5-Methylhexyl bromide; 1-Bromo-5-methylhexane; 1-溴-5-甲基己烷

Database IDs

• CAS Number: 35354-37-1
• MDL Number: MFCD00041674
• Beilstein Number: 1731802

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5215654
• LogD (pH = 7.4): 3.5215654
• Log P: 3.5215654
• Molar Refractivity: 41.92 cm^3
• Polarizability: 16.272566 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-163°C
• Flash Point: 57°C(134°F)
• Density: 1.103
• Refractive Index: 1.4485

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%