2-bromodecanoic acid

• ChemBase ID: 110508
• Molecular Formular: C10H19BrO2
• Molecular Mass: 251.16066
• Monoisotopic Mass: 250.05684185
• SMILES: CCCCCCCCC(Br)C(=O)O
• Canonical SMILES: CCCCCCCCC(C(=O)O)Br
• InChI: InChI=1S/C10H19BrO2/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9H,2-8H2,1H3,(H,12,13)
• InChIKey: KNLOTZNPRIFUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromodecanoic acid
• IUPAC Traditional name: decanoic acid, 2-bromo-
• Synonyms: 2-Bromodecanoic acid; α-BROMOCAPRIC ACID TECHNICAL GRADE; 2-Bromocapric acid; 2-Bromodecanoic acid; 2-溴代癸酸; 2-溴癸酸

Database IDs

• CAS Number: 2623-95-2
• EC Number: 220-086-5
• MDL Number: MFCD00014335
• Beilstein Number: 1767667
• PubChem SID: 24850247; 162096034
• PubChem CID: 98310

CALCULATED PROPERTIES

• Acid pKa: 3.59545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3584454
• LogD (pH = 7.4): 0.9135701
• Log P: 4.258192
• Molar Refractivity: 57.0043 cm^3
• Polarizability: 22.411158 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118 °C/0.05 mmHg(lit.)
• Density: 1.21 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.471

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.0% (AT)
• Grade: TECHNICAL
• Linear Formula: CH3(CH2)7CHBrCOOH

DETAILS

MP Biomedicals - 05215322

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 16860

Packaging
50 mL in glass bottle