3-(bromomethyl)pentane

• ChemBase ID: 90184
• Molecular Formular: C6H13Br
• Molecular Mass: 165.07142
• Monoisotopic Mass: 164.02006242
• SMILES: BrCC(CC)CC
• Canonical SMILES: CCC(CBr)CC
• InChI: InChI=1S/C6H13Br/c1-3-6(4-2)5-7/h6H,3-5H2,1-2H3
• InChIKey: KKGUMGWNFARLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)pentane
• IUPAC Traditional name: 3-(bromomethyl)pentane
• Synonyms: 3-(Bromomethyl)pentane; 1-Bromo-2-ethylbutane; 2-ETHYLBUTYL BROMIDE; 1-Bromo-2-ethylbutane; 3-(Bromomethyl)pentane; 3-(溴甲基)戊烷; 1-溴-2-乙基丁烷

Database IDs

• CAS Number: 3814-34-4
• EC Number: 223-302-6
• MDL Number: MFCD00000219
• PubChem SID: 24855195; 162077024
• PubChem CID: 77432

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1549506
• LogD (pH = 7.4): 3.1549506
• Log P: 3.1549506
• Molar Refractivity: 37.242 cm^3
• Polarizability: 14.457136 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-144 °C(lit.)
• Flash Point: 36 °C; 96.8 °F
• Density: 1.179 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4498(lit.)

Safety Information

• Storage Warning: Flammable/Handle under Nitrogen/Store under Nitrogen
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: (C2H5)2CHCH2Br

DETAILS

MP Biomedicals - 05202726

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05222778

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 252263

Packaging
5, 25 mL in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• Nantenine analogs with aporphinoid 5-HT2A and α-1A antagonistic activity1
• Aporphines with cytotoxicity toward human colon cancer cell lines2
• Dimeric amide foldamers acting as alpha-helix mimetics3
• Endocrine-disrupting nanylphenol isomers synthesized via demethylation4
• Phosphonic acid-containing benzimidazoles for use as fructose-1,6-biphosphatase inhibitors5
• 5-Bromo-1H-indole-3-acetohydroxamic acid for use as peptide deformylase inhibitors6Reactant involved in studies of the effect of oxygenated side chains in Ephedra compounds7