2-bromooctanoic acid

• ChemBase ID: 110271
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: CCCCCCC(Br)C(=O)O
• Canonical SMILES: CCCCCCC(C(=O)O)Br
• InChI: InChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: GTGTXZRPJHDASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromooctanoic acid
• IUPAC Traditional name: 2-bromooctanoic acid
• Synonyms: 2-Bromocaprylic acid; 2-Bromooctanoic acid; α-BROMOCAPRYLIC ACID; 2-溴辛酸

Database IDs

• CAS Number: 2623-82-7
• EC Number: 220-079-7
• MDL Number: MFCD00004219
• Beilstein Number: 1760958
• PubChem SID: 162095740; 24856942
• PubChem CID: 552003

CALCULATED PROPERTIES

• Acid pKa: 3.6726632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5438408
• LogD (pH = 7.4): 0.052773878
• Log P: 3.3690546
• Molar Refractivity: 47.8023 cm^3
• Polarizability: 18.794867 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C/5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.278 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.471; n20/D 1.471(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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: ≥97.0% (GC); 90%; 97%
• Grade: purum
• Linear Formula: CH3(CH2)5CH(Br)COOH

DETAILS

MP Biomedicals - 05214360

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 280348

Packaging
10 g in glass bottle