3-(bromomethyl)heptane

• ChemBase ID: 108285
• Molecular Formular: C8H17Br
• Molecular Mass: 193.12458
• Monoisotopic Mass: 192.05136254
• SMILES: CCCCC(CC)CBr
• Canonical SMILES: CCCCC(CBr)CC
• InChI: InChI=1S/C8H17Br/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
• InChIKey: NZWIYPLSXWYKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)heptane
• IUPAC Traditional name: 3-(bromomethyl)heptane
• Synonyms: DL-1-BROMO-2-ETHYLHEXANE; 1-Bromo-2-ethylhexane; 2-Ethylhexyl bromide; 1-溴-2-乙基己烷; 2-乙基己基溴

Database IDs

• CAS Number: 18908-66-2
• EC Number: 242-659-9
• MDL Number: MFCD00000220
• Beilstein Number: 1098313
• PubChem SID: 162094108; 24854990
• PubChem CID: 86804

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.044088
• LogD (pH = 7.4): 4.044088
• Log P: 4.044088
• Molar Refractivity: 46.444 cm^3
• Polarizability: 18.093313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-77 °C/16 mmHg(lit.); 94-95°C/35mm
• Flash Point: 156.2 °F; 69 °C; 69°C(156°F)
• Density: 1.086; 1.086 g/mL at 25 °C(lit.)
• Refractive Index: 1.4538; n20/D 1.4538(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%, stab. with copper
• Contains: 1% potassium carbonate as stabilizer
• Linear Formula: CH3(CH2)3CH(C2H5)CH2Br

DETAILS

MP Biomedicals - 05206794

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 249416

Packaging
100, 500 g in glass bottle