2-bromotetradecanoic acid

• ChemBase ID: 108284
• Molecular Formular: C14H27BrO2
• Molecular Mass: 307.26698
• Monoisotopic Mass: 306.1194421
• SMILES: CCCCCCCCCCCCC(Br)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCC(C(=O)O)Br
• InChI: InChI=1S/C14H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13H,2-12H2,1H3,(H,16,17)
• InChIKey: GBBKJNDQLLKTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromotetradecanoic acid
• IUPAC Traditional name: tetradecanoic acid, 2-bromo-
• Synonyms: 2-Bromomyristic acid; 2-Bromotetradecanoic acid; α-BROMOMYRISTIC ACID; 2-溴代十四酸; 2-溴十四酸

Database IDs

• CAS Number: 10520-81-7; 135312-82-2
• EC Number: 234-063-2
• MDL Number: MFCD00004214
• Beilstein Number: 1781090
• PubChem SID: 162095133
• PubChem CID: 66340

CALCULATED PROPERTIES

• Acid pKa: 3.59545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.13672
• LogD (pH = 7.4): 2.6918447
• Log P: 6.0364666
• Molar Refractivity: 75.4083 cm^3
• Polarizability: 29.689838 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 41-43°C

Safety Information

• RTECS: XB8537500
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• Risk Statements: 36/37/38; R:22
• Safety Statements: 26-37; S:36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90%; 98%
• Linear Formula: CH3(CH2)11CHBrCOOH

DETAILS

MP Biomedicals - 05206787

MP Biomedicals Rare Chemical collection