6-bromohexanoic acid

• ChemBase ID: 45254
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: C(=O)(O)CCCCCBr
• Canonical SMILES: BrCCCCCC(=O)O
• InChI: InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
• InChIKey: NVRVNSHHLPQGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromohexanoic acid
• IUPAC Traditional name: 6-bromohexanoic acid; hexanoic acid, 6-bromo-
• Synonyms: ω-Bromohexanoic Αcid; 6-Bromohexanoic acid; 6-BROMOCAPROIC ACID; 6-Bromohexanoic acid; 6-Bromocaproic acid; 6-Bromohexanoic acid 98+%; 6-溴代己酸; 6-溴己酸

Database IDs

• CAS Number: 4224-70-8
• EC Number: 224-176-5
• MDL Number: MFCD00004422
• Beilstein Number: 1749740
• PubChem SID: 162050017; 24849033; 24850150
• PubChem CID: 20210

CALCULATED PROPERTIES

• Acid pKa: 3.9086127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3169098
• LogD (pH = 7.4): -1.2948157
• Log P: 1.9143046
• Molar Refractivity: 39.0368 cm^3
• Polarizability: 15.197426 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol; methanol: soluble0.1 g/mL, clear, colorless to faintly brownish-yellow
• Apperance: Pale Yellow Liquid
• Melting Point: 32-34 °C(lit.); 32-35°C; 32-35°C; 33 - 35°C
• Boiling Point: 165-170 °C/20 mmHg(lit.); 165-170°C/20mm; 165-170°C/20mm
• Flash Point: 203 °F; 95 °C; 95°C; 95°C(203°F)
• Hydrophobicity(logP): 1.775

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥97.0% (AT); 95%; 97%; 98%; 98+%
• Grade: purum
• Linear Formula: BrCH2(CH2)4COOH

DETAILS

MP Biomedicals - 05215350

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 150452

Packaging
5, 25, 100 g in glass bottle
Application
Employed in a direct preparation of N-acylsulfonamides on treatment with tosyl isocyanate (189278)1 and alkyl ketones from alkyl iodides and metallic strontium.2
Used to prepare diaryl thioethers for testing of their antiestrogenic activity.