ethyl 2-bromoheptanoate

• ChemBase ID: 109060
• Molecular Formular: C9H17BrO2
• Molecular Mass: 237.13408
• Monoisotopic Mass: 236.04119178
• SMILES: CCCCCC(Br)C(=O)OCC
• Canonical SMILES: CCCCCC(C(=O)OCC)Br
• InChI: InChI=1S/C9H17BrO2/c1-3-5-6-7-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3
• InChIKey: GNCLPIAYAPQPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromoheptanoate
• IUPAC Traditional name: ethyl 2-bromoheptanoate
• Synonyms: ETHYL α-BROMOHEPTANOATE; Ethyl 2-bromoheptanoate; 2-溴庚酸乙酯

Database IDs

• CAS Number: 5333-88-0
• EC Number: 226-249-7
• MDL Number: MFCD00000163
• PubChem SID: 162094665
• PubChem CID: 95333

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.427188
• LogD (pH = 7.4): 3.427188
• Log P: 3.427188
• Molar Refractivity: 52.719 cm^3
• Polarizability: 20.831223 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109 °C/10 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.211 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-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: 98%
• Linear Formula: CH3(CH2)4CH(Br)CO2C2H5

DETAILS

MP Biomedicals - 05209670

MP Biomedicals Rare Chemical collection