1-bromopentane

• ChemBase ID: 89786
• Molecular Formular: C5H11Br
• Molecular Mass: 151.04484
• Monoisotopic Mass: 150.00441235
• SMILES: BrCCCCC
• Canonical SMILES: CCCCCBr
• InChI: InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3
• InChIKey: YZWKKMVJZFACSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromopentane
• IUPAC Traditional name: 1-bromopentane
• Synonyms: Pentyl bromide; 1-Bromopentane; n-Pentyl bromide; n-Amyl bromide; 1-Bromopentane 99%; 1-Bromopentane; 戊基溴; 正戊基溴; 1-溴戊烷

Database IDs

• CAS Number: 110-53-2
• EC Number: 203-776-0
• MDL Number: MFCD00000267
• Beilstein Number: 1730981
• Merck Index: 14602
• PubChem SID: 24847347; 24850799; 162076642
• PubChem CID: 8057

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7899778
• LogD (pH = 7.4): 2.7899778
• Log P: 2.7899778
• Molar Refractivity: 32.7704 cm^3
• Polarizability: 12.648056 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -95 °C(lit.); -95°C; -95°C
• Boiling Point: 127-129°C; 130 °C(lit.); 130°C
• Flash Point: 31°C; 31°C(87°F); 32 °C; 89.6 °F
• Density: 1.215; 1.218; 1.218 g/mL at 25 °C(lit.)
• Refractive Index: 1.4436; 1.444; n20/D 1.444(lit.); n20/D 1.445
• Vapor Density: >1 (vs air)

Safety Information

• Storage Warning: Irritant/Flammable
• RTECS: RZ9770000
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-36/37/38-51/53; 10-36/37/38
• Safety Statements: 26-36; 26-36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335-H411-H401; H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-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 3

Product Information

• Purity: ≥98.5% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: CH3(CH2)4Br

DETAILS

Sigma Aldrich - 117811

Packaging
100, 500 g in glass bottle
5 g in ampule