3-bromopentane

• ChemBase ID: 106882
• Molecular Formular: C5H11Br
• Molecular Mass: 151.04484
• Monoisotopic Mass: 150.00441235
• SMILES: CCC(Br)CC
• Canonical SMILES: CCC(CC)Br
• InChI: InChI=1S/C5H11Br/c1-3-5(6)4-2/h5H,3-4H2,1-2H3
• InChIKey: VTOQFOCYBTVOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopentane
• IUPAC Traditional name: pentane, 3-bromo-
• Synonyms: 3-BROMOPENTANE; 3-Pentyl bromide; 3-Bromopentane; 3-戊基溴; 3-溴戊烷

Database IDs

• CAS Number: 1809-10-5
• EC Number: 217-314-0
• MDL Number: MFCD00000158
• Beilstein Number: 1730967
• PubChem SID: 24856244; 162087238
• PubChem CID: 15738

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.839938
• LogD (pH = 7.4): 2.839938
• Log P: 2.839938
• Molar Refractivity: 32.5112 cm^3
• Polarizability: 12.649744 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Boiling Point: 118-119 °C(lit.); 118-119°C
• Flash Point: 19 °C; 19°C(66°F); 66.2 °F
• Density: 1.210; 1.216 g/mL at 25 °C(lit.)
• Refractive Index: 1.4450; n20/D 1.445; n20/D 1.445(lit.)
• Hydrophobicity(logP): 3.192

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-29-37; 16-26-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P280G-P273-P305+P351+P338
• 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 2

Product Information

• Purity: ≥95.0% (GC); 95%; 97%
• Grade: purum
• Impurities: ~3% 2-bromopentane
• Linear Formula: (C2H5)2CHBr

DETAILS

MP Biomedicals - 05201752

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 267848

Packaging
25, 100 g in ampule

REFERENCES

• Can be used to introduce the 3-pentyl (Pen) group for protection of the phenolic OH group of tyrosine residues in peptide synthesis. See Appendix 6. The Pen group can be introduced in the presence of NaH in DMF. In comparison with other common OH protecting groups, Pen is relatively stable to 50% TFA in dichloromethane and completely stable to 20% piperidine in DMF, but can be cleaved with HF in the presence of a cation scavenger, e.g. anisole or p-cresol: Terahedron Lett., 39, 7117 (1998).