ethyl 7-bromoheptanoate

• ChemBase ID: 10718
• Molecular Formular: C9H17BrO2
• Molecular Mass: 237.13408
• Monoisotopic Mass: 236.04119178
• SMILES: BrCCCCCCC(=O)OCC
• Canonical SMILES: BrCCCCCCC(=O)OCC
• InChI: InChI=1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3
• InChIKey: OOBFNDGMAGSNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-bromoheptanoate
• IUPAC Traditional name: ethyl 7-bromoheptanoate
• Synonyms: Ethyl 7-bromoheptanoate; 7-Bromoheptanoic acid ethyl ester; Ethyl 7-bromoheptanoate; 7-溴庚酸乙酯

Database IDs

• CAS Number: 29823-18-5
• EC Number: 249-883-6
• MDL Number: MFCD00037103
• PubChem SID: 160974025; 24864513
• PubChem CID: 122490

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8615754
• LogD (pH = 7.4): 2.8615754
• Log P: 2.8615754
• Molar Refractivity: 53.1555 cm^3
• Polarizability: 20.824345 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 °C(lit.)
• Boiling Point: 112 °C/5 mmHg(lit.); 112°C/5mm; 90°C/ .1mm
• Flash Point: >110°C; 113 °C; 235.4 °F
• Density: 1.217; 1.217 g/mL at 25 °C(lit.)
• Refractive Index: 1.459; n20/D 1.459(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: Br(CH2)6CO2C2H5

DETAILS

Sigma Aldrich - 393304

Packaging
5 mL in glass bottle