2-bromohexanoic acid

• ChemBase ID: 110511
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: CCCCC(Br)C(=O)O
• Canonical SMILES: CCCCC(C(=O)O)Br
• InChI: InChI=1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
• InChIKey: HZTPKMIMXLTOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromohexanoic acid
• IUPAC Traditional name: α-bromo-n-caproic acid
• Synonyms: 2-Bromocaproic acid; 2-Bromohexanoic acid; 2-bromohexanoic acid; α-BROMO-n-CAPROIC ACID; 邻溴己酸; 2-溴己酸

Database IDs

• CAS Number: 616-05-7
• EC Number: 210-461-1
• MDL Number: MFCD00004218
• Beilstein Number: 1721762
• Merck Index: 141415
• PubChem SID: 162095962; 24854586
• PubChem CID: 12013

CALCULATED PROPERTIES

• Acid pKa: 3.4339159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42480963
• LogD (pH = 7.4): -0.9141727
• Log P: 2.4799173
• Molar Refractivity: 38.6003 cm^3
• Polarizability: 15.203979 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3-5°C
• Boiling Point: 136-138 °C/18 mmHg(lit.); 136-138°C/18mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.37; 1.37 g/mL at 25 °C(lit.)
• Refractive Index: 1.4720; n20/D 1.472(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3CHBrCOOH

DETAILS

MP Biomedicals - 05215340

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 242837

Packaging
25, 100 g in glass bottle