3-bromohexane

• ChemBase ID: 108282
• Molecular Formular: C6H13Br
• Molecular Mass: 165.07142
• Monoisotopic Mass: 164.02006242
• SMILES: CCCC(Br)CC
• Canonical SMILES: CCCC(CC)Br
• InChI: InChI=1S/C6H13Br/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3
• InChIKey: IOZOJWNUKLCDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromohexane
• IUPAC Traditional name: hexane, 3-bromo-
• Synonyms: 3-BROMOHEXANE; 3-Bromohexane; 3-溴己烷

Database IDs

• CAS Number: 3377-87-5
• EC Number: 222-174-9
• MDL Number: MFCD00039181
• Beilstein Number: 1718967
• PubChem SID: 162095520
• PubChem CID: 18806

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2845066
• LogD (pH = 7.4): 3.2845066
• Log P: 3.2845066
• Molar Refractivity: 37.1122 cm^3
• Polarizability: 14.45872 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-146°C
• Flash Point: 46°C(114°F)
• Density: 1.170
• Refractive Index: 1.4460

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 23
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P261

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05206780

MP Biomedicals Rare Chemical collection