8-bromooctanoic acid

• ChemBase ID: 78015
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: BrCCCCCCCC(=O)O
• Canonical SMILES: BrCCCCCCCC(=O)O
• InChI: InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
• InChIKey: BKJFDZSBZWHRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromooctanoic acid
• IUPAC Traditional name: 8-bromooctanoic acid
• Synonyms: omega-Bromocaprylic acid; 8-Bromooctanoic acid; omega-BROMOCAPRYLIC ACID; 8-Bromocaprylic acid; 8-Bromooctanoic acid; 8-溴辛酸

Database IDs

• CAS Number: 17696-11-6
• MDL Number: MFCD00004430
• Beilstein Number: 1756103
• PubChem SID: 162042850; 24855594; 24850760
• PubChem CID: 548275

CALCULATED PROPERTIES

• Acid pKa: 4.1679907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4544171
• LogD (pH = 7.4): -0.2515367
• Log P: 2.803442
• Molar Refractivity: 48.2388 cm^3
• Polarizability: 18.78811 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37 °C(lit.); 36-39 °C; 37-41°C; 39-41°C
• Boiling Point: 147-150 °C/2 mmHg(lit.); 147-150°C/2mm; 147-150°C/2mm; 147-150°C/2mmHg
• Flash Point: >110°C(230°F); 110°C
• Hydrophobicity(logP): 2.833

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• 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% (T); 95%; 97%
• Grade: purum
• Linear Formula: Br(CH2)7CO2H

DETAILS

MP Biomedicals - 05203753

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 257583

Packaging
1, 10, 50 g in glass bottle