12-bromododecanoic acid

• ChemBase ID: 2144
• Molecular Formular: C12H23BrO2
• Molecular Mass: 279.21382
• Monoisotopic Mass: 278.08814198
• SMILES: C(=O)(O)CCCCCCCCCCCBr
• Canonical SMILES: BrCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
• InChIKey: YYKBWYBUCFHYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromododecanoic acid
• IUPAC Traditional name: 12-bromododecanoic acid
• Synonyms: 12-Bromolauric acid; 12-Bromododecanoic Acid; 12-BROMOLAURIC ACID; 12-Bromododecanoic acid; 12-溴月桂酸; 12-溴十二烷酸

Database IDs

• CAS Number: 73367-80-3
• EC Number: 277-401-4
• MDL Number: MFCD00002738
• Beilstein Number: 1771588
• PubChem SID: 24850275; 160965598; 46506537; 24851988
• PubChem CID: 175468

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9259112
• LogD (pH = 7.4): 2.1667762
• Log P: 4.5817165
• Molar Refractivity: 66.6428 cm^3
• Polarizability: 26.037472 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.56
• LOG S: -5.3
• Solubility (Water): 1.38e-03 g/l

PROPERTIES

Physical Property

• Melting Point: 52-55 °C; 52-55 °C(lit.); 52-55°C
• Flash Point: 110 °C; 110°C; 230 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); 97%
• Grade: purum
• Linear Formula: Br(CH2)11CO2H

DETAILS

MP Biomedicals - 05213810

MP Biomedicals Rare Chemical collection

DrugBank - DB02405

Drug information: experimental

Sigma Aldrich - 200999

Packaging
5 g in glass bottle