2-bromododecanoic acid

• ChemBase ID: 152715
• Molecular Formular: C12H23BrO2
• Molecular Mass: 279.21382
• Monoisotopic Mass: 278.08814198
• SMILES: CCCCCCCCCCC(C(=O)O)Br
• Canonical SMILES: CCCCCCCCCCC(C(=O)O)Br
• InChI: InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)
• InChIKey: HXKXBCBZXXQPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromododecanoic acid
• IUPAC Traditional name: dodecanoic acid, 2-bromo-
• Synonyms: 2-Bromolauric acid; 2-Bromododecanoic acid; 2-溴月桂酸; 2-溴十二烷酸

Database IDs

• CAS Number: 111-56-8
• EC Number: 203-882-7
• MDL Number: MFCD00021693
• Beilstein Number: 1774990
• PubChem SID: 24850274; 162246858
• PubChem CID: 66980

CALCULATED PROPERTIES

• Acid pKa: 3.59545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2475827
• LogD (pH = 7.4): 1.8027074
• Log P: 5.1473293
• Molar Refractivity: 66.2063 cm^3
• Polarizability: 26.044498 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 30-32 °C

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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%
• Linear Formula: CH3(CH2)9CHBrCOOH

DETAILS

Sigma Aldrich - 16980

Packaging
5 g in poly bottle