2-bromopentanoic acid

• ChemBase ID: 10666
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: C(=O)(C(CCC)Br)O
• Canonical SMILES: CCCC(C(=O)O)Br
• InChI: InChI=1S/C5H9BrO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
• InChIKey: WMFATTFQNRPXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopentanoic acid
• IUPAC Traditional name: 2-bromopentanoic acid
• Synonyms: 2-Bromopentanoic acid; 2-Bromovaleric acid; 2-Bromovaleric acid; α-BROMO-n-VALERIC ACID; 2-bromopentanoic acid; 2-溴戊酸

Database IDs

• CAS Number: 584-93-0
• EC Number: 209-546-6
• MDL Number: MFCD00004217
• Beilstein Number: 1721172
• PubChem SID: 24856055; 160973973
• PubChem CID: 11446

CALCULATED PROPERTIES

• Acid pKa: 3.2796142
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16683453
• LogD (pH = 7.4): -1.3949904
• Log P: 2.0353487
• Molar Refractivity: 33.9993 cm^3
• Polarizability: 13.422295 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-135°C/25mm; 132-136 °C/25 mmHg(lit.); 132-136°C/25mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.381; 1.381 g/mL at 25 °C(lit.)
• Refractive Index: 1.4710; n20/D 1.4709(lit.)
• Hydrophobicity(logP): 1.646

Safety Information

• Storage Warning: CORROSIVE
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 23/24/25-34; 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3CH2CH2CH(Br)CO2H

DETAILS

MP Biomedicals - 05204801

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 265136

Packaging
25 g in glass bottle