11-bromoundecanoic acid

• ChemBase ID: 105714
• Molecular Formular: C11H21BrO2
• Molecular Mass: 265.18724
• Monoisotopic Mass: 264.07249191
• SMILES: OC(=O)CCCCCCCCCCBr
• Canonical SMILES: BrCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)
• InChIKey: IUDGNRWYNOEIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-bromoundecanoic acid
• IUPAC Traditional name: undecanoic acid, 11-bromo-
• Synonyms: 11-Bromoundecanoic acid; 11-BROMOUNDECANOIC ACID; 11-溴十一酸

Database IDs

• CAS Number: 2834-05-1
• EC Number: 220-602-9
• MDL Number: MFCD00002732
• Beilstein Number: 1767205
• PubChem SID: 24892068; 162092395; 24850148
• PubChem CID: 17812

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4813426
• LogD (pH = 7.4): 1.7222074
• Log P: 4.137148
• Molar Refractivity: 62.0418 cm^3
• Polarizability: 24.219095 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48 °C(lit.); 48-51 °C
• Boiling Point: 173-174 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 99%
• Grade: purum; technical grade
• Linear Formula: Br(CH2)10COOH

DETAILS

Sigma Aldrich - 165816

Packaging
1 kg in glass bottle
250 g in glass bottle

Sigma Aldrich - B82804

Packaging
25 g in poly bottle